ISDA: 9NJ0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BYH

IUPAC Name: (2E)-12-phenoxydodec-2-en-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H28 O2

Molecular weight: 276.414

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 13

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2E)-12-phenoxydodec-2-en-1-ol
OpenEye OEToolkits	3.1.0.0	(~{E})-12-phenoxydodec-2-en-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC\C=C\CCCCCCCCCOc1ccccc1
InChI	InChI	1.06	InChI=1S/C18H28O2/c19-16-12-7-5-3-1-2-4-6-8-13-17-20-18-14-10-9-11-15-18/h7,9-12,14-15,19H,1-6,8,13,16-17H2
InChIKey	InChI	1.06	FYHKQZDCHQMJGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC\C=C\CCCCCCCCCOc1ccccc1
SMILES	CACTVS	3.385	OCC=CCCCCCCCCCOc1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)OCCCCCCCCC/C=C/CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)OCCCCCCCCCC=CCO