[4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate

C27H46O2 — CID 54032692

IUPAC[4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)OC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C27H46O2/c1-3-5-7-9-11-13-23-15-17-24(18-16-23)25-19-21-26(22-20-25)29-27(28)14-12-10-8-6-4-2/h8,10,12,14,23-26H,3-7,9,11,13,15-22H2,1-2H3
InChIKeyLGSPWFHCSBRRSG-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.17
Rot. Bonds12

About [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate

[4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate (PubChem CID 54032692) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate.

Molecular Properties

Compound Name[4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate
PubChem CID54032692
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name[4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)OC1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C27H46O2/c1-3-5-7-9-11-13-23-15-17-24(18-16-23)25-19-21-26(22-20-25)29-27(28)14-12-10-8-6-4-2/h8,10,12,14,23-26H,3-7,9,11,13,15-22H2,1-2H3
InChIKeyLGSPWFHCSBRRSG-UHFFFAOYSA-N
XLogP8.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate?
The IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate (CID 54032692) is [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate.
What is the SMILES notation for [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate?
The canonical SMILES for [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate is CCCC=CC=CC(=O)OC1CCC(C2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate?
The InChIKey is LGSPWFHCSBRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-3-5-7-9-11-13-23-15-17-24(18-16-23)25-19-21-26(22-20-25)29-27(28)14-12-10-8-6-4-2/h8,10,12,14,23-26H,3-7,9,11,13,15-22H2,1-2H3.
What are the key properties of [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate?
[4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate has a molecular weight of 402.66 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate is sourced from PubChem (CID 54032692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).