Structural Complex
Chemical ID: 3GZ
IUPAC Name: hexylbenzene
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: C12 H18
Molecular weight: 162.271
Hydrogen Bond Acceptor: 0
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 12
Systematic name
Program Version Descriptor
ACDLabs 12.01 hexylbenzene
OpenEye OEToolkits 1.9.2 hexylbenzene
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1ccccc1CCCCCC
InChI InChI 1.03 InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
InChIKey InChI 1.03 LTEQMZWBSYACLV-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCc1ccccc1
SMILES CACTVS 3.385 CCCCCCc1ccccc1
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 CCCCCCc1ccccc1
SMILES OpenEye OEToolkits 1.9.2 CCCCCCc1ccccc1
Chemical Database Mapping
Database Reference ID
PubChem 14109
ChEBI CHEBI:88569
SureChEMBL 142493
HMDB HMDB0061815
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