[4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate

C33H50O2 — CID 22085523

IUPAC[4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate
SMILESCCCCC1CC=C(CCc2ccc(C(=O)OC3=CCC(CCCCCC(C)C)CC3)cc2)CC1
InChIInChI=1S/C33H50O2/c1-4-5-10-27-12-14-29(15-13-27)16-17-30-18-22-31(23-19-30)33(34)35-32-24-20-28(21-25-32)11-8-6-7-9-26(2)3/h14,18-19,22-24,26-28H,4-13,15-17,20-21,25H2,1-3H3
InChIKeyXEGCYNBNEHPPKK-UHFFFAOYSA-N
MW478.76 g/mol
LogP9.98
Rot. Bonds14

About [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate

[4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate (PubChem CID 22085523) has the molecular formula C33H50O2 and a molecular weight of 478.76 g/mol. Its IUPAC name is [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate.

Molecular Properties

Compound Name[4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate
PubChem CID22085523
Molecular FormulaC33H50O2
Molecular Weight478.76 g/mol
Exact Mass478.38
IUPAC Name[4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate
SMILESCCCCC1CC=C(CCc2ccc(C(=O)OC3=CCC(CCCCCC(C)C)CC3)cc2)CC1
InChIInChI=1S/C33H50O2/c1-4-5-10-27-12-14-29(15-13-27)16-17-30-18-22-31(23-19-30)33(34)35-32-24-20-28(21-25-32)11-8-6-7-9-26(2)3/h14,18-19,22-24,26-28H,4-13,15-17,20-21,25H2,1-3H3
InChIKeyXEGCYNBNEHPPKK-UHFFFAOYSA-N
XLogP9.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202
1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
CID 19987993
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
CID 19987994
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
1-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19988035
3-(4-butylcyclohexen-1-yl)(113C)propanal
CID 175712388
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate?
The IUPAC name of [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate (CID 22085523) is [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate.
What is the SMILES notation for [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate?
The canonical SMILES for [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate is CCCCC1CC=C(CCc2ccc(C(=O)OC3=CCC(CCCCCC(C)C)CC3)cc2)CC1.
What is the InChIKey of [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate?
The InChIKey is XEGCYNBNEHPPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O2/c1-4-5-10-27-12-14-29(15-13-27)16-17-30-18-22-31(23-19-30)33(34)35-32-24-20-28(21-25-32)11-8-6-7-9-26(2)3/h14,18-19,22-24,26-28H,4-13,15-17,20-21,25H2,1-3H3.
What are the key properties of [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate?
[4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate has a molecular weight of 478.76 g/mol, XLogP of 9.98, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate is sourced from PubChem (CID 22085523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).