benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane

C92H162O8 — CID 162222074

IUPACbenzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane
SMILESC.C.C.CCCCC/C=C(/CCO)CCCCCCCC.CCCCC/C=C(/CCO)CCCCCCCC.CCCCC/C=C(\CCCCCCCC)CCOC(=O)c1ccccc1.CCCCCCC/C=C(\CCCCCC)CCOC(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C24H38O2.2C17H34O.C7H6O2.3CH4/c2*1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23;2*1-3-5-7-9-10-12-14-17(15-16-18)13-11-8-6-4-2;8-7(9)6-4-2-1-3-5-6;;;/h11,14-15,17-19H,3-10,12-13,16,20-21H2,1-2H3;11,14-16,18-19H,3-10,12-13,17,20-21H2,1-2H3;2*13,18H,3-12,14-16H2,1-2H3;1-5H,(H,8,9);3*1H4/b22-17+;22-16+;2*17-13+;;;;
InChIKeyZUGJSRXWZPQDHF-FWPCGAKQSA-N
MW1396.30 g/mol
LogP29.53
Rot. Bonds57

About benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane

benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane (PubChem CID 162222074) has the molecular formula C92H162O8 and a molecular weight of 1396.30 g/mol. Its IUPAC name is benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane.

Molecular Properties

Compound Namebenzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane
PubChem CID162222074
Molecular FormulaC92H162O8
Molecular Weight1396.30 g/mol
Exact Mass1395.23
IUPAC Namebenzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane
SMILESC.C.C.CCCCC/C=C(/CCO)CCCCCCCC.CCCCC/C=C(/CCO)CCCCCCCC.CCCCC/C=C(\CCCCCCCC)CCOC(=O)c1ccccc1.CCCCCCC/C=C(\CCCCCC)CCOC(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C24H38O2.2C17H34O.C7H6O2.3CH4/c2*1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23;2*1-3-5-7-9-10-12-14-17(15-16-18)13-11-8-6-4-2;8-7(9)6-4-2-1-3-5-6;;;/h11,14-15,17-19H,3-10,12-13,16,20-21H2,1-2H3;11,14-16,18-19H,3-10,12-13,17,20-21H2,1-2H3;2*13,18H,3-12,14-16H2,1-2H3;1-5H,(H,8,9);3*1H4/b22-17+;22-16+;2*17-13+;;;;
InChIKeyZUGJSRXWZPQDHF-FWPCGAKQSA-N
XLogP29.53
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds57
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001396.30
LogP ≤ 529.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3E)-3-hexylideneundecyl] benzoate
CID 134363962
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
butyl benzoate;methane
CID 174523775
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;tridecan-1-ol
CID 67710151
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane?
The IUPAC name of benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane (CID 162222074) is benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane.
What is the SMILES notation for benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane?
The canonical SMILES for benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane is C.C.C.CCCCC/C=C(/CCO)CCCCCCCC.CCCCC/C=C(/CCO)CCCCCCCC.CCCCC/C=C(\CCCCCCCC)CCOC(=O)c1ccccc1.CCCCCCC/C=C(\CCCCCC)CCOC(=O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane?
The InChIKey is ZUGJSRXWZPQDHF-FWPCGAKQSA-N. The full InChI is InChI=1S/2C24H38O2.2C17H34O.C7H6O2.3CH4/c2*1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23;2*1-3-5-7-9-10-12-14-17(15-16-18)13-11-8-6-4-2;8-7(9)6-4-2-1-3-5-6;;;/h11,14-15,17-19H,3-10,12-13,16,20-21H2,1-2H3;11,14-16,18-19H,3-10,12-13,17,20-21H2,1-2H3;2*13,18H,3-12,14-16H2,1-2H3;1-5H,(H,8,9);3*1H4/b22-17+;22-16+;2*17-13+;;;;.
What are the key properties of benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane?
benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane has a molecular weight of 1396.30 g/mol, XLogP of 29.53, 57 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane is sourced from PubChem (CID 162222074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).