ISDA: 30EG

Structural Complex

Chemical ID: A1J5X

IUPAC Name: (2~{S})-2-[(1~{S})-1-oxidanylhex-5-ynyl]undec-10-enal

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C17 H28 O2

Molecular weight: 264.403

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 13

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[(1~{S})-1-oxidanylhex-5-ynyl]undec-10-enal

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H28O2/c1-3-5-7-8-9-10-12-13-16(15-18)17(19)14-11-6-4-2/h2-3,15-17,19H,1,5-14H2/t16-,17+/m1/s1
InChIKey	InChI	1.06	PMMXIWCJGYYCBY-SJORKVTESA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H](CCCC#C)[C@H](CCCCCCCC=C)C=O
SMILES	CACTVS	3.385	O[CH](CCCC#C)[CH](CCCCCCCC=C)C=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CCCCCCCC[C@H](C=O)[C@H](CCCC#C)O
SMILES	OpenEye OEToolkits	2.0.7	C=CCCCCCCCC(C=O)C(CCCC#C)O