ISDA: 6SRN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LUB

IUPAC Name: 4-(Hydroxymethyl)-2-propylfuran-3-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=CCOC1

InChI: InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2

InChI Key: ARGCQEVBJHPOGB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H14 O4

Molecular weight: 186.205

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C9H14O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKey	InChI	1.03	ZQVNOVXAPYHZNS-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@@H]1OCC(=C1C(O)=O)CO
SMILES	CACTVS	3.385	CCC[CH]1OCC(=C1C(O)=O)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@H]1C(=C(CO1)CO)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCC1C(=C(CO1)CO)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	154700504