3-(cyclohexylmethoxycarbonyl)henicos-5-enoate

Name: 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₉H₅₁O₄- — CID 139595465

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-(cyclohexylmethoxycarbonyl)henicos-5-enoate

SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)[O-])C(=O)OCC1CCCCC1

InChIInChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28(30)31)29(32)33-25-26-21-18-17-19-22-26/h16,20,26-27H,2-15,17-19,21-25H2,1H3,(H,30,31)/p-1

InChIKeyISVGYZNMDOGTBA-UHFFFAOYSA-M

MW463.72 g/mol

LogP7.29

Rot. Bonds21

About 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate

3-(cyclohexylmethoxycarbonyl)henicos-5-enoate (PubChem CID 139595465) has the molecular formula C₂₉H₅₁O₄- and a molecular weight of 463.72 g/mol. Its IUPAC name is 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate.

Molecular Properties

Compound Name	3-(cyclohexylmethoxycarbonyl)henicos-5-enoate
PubChem CID	139595465
Molecular Formula	C₂₉H₅₁O₄-
Molecular Weight	463.72 g/mol
Exact Mass	463.38
IUPAC Name	3-(cyclohexylmethoxycarbonyl)henicos-5-enoate
SMILES	CCCCCCCCCCCCCCCC=CCC(CC(=O)[O-])C(=O)OCC1CCCCC1
InChI	InChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28(30)31)29(32)33-25-26-21-18-17-19-22-26/h16,20,26-27H,2-15,17-19,21-25H2,1H3,(H,30,31)/p-1
InChIKey	ISVGYZNMDOGTBA-UHFFFAOYSA-M
XLogP	7.29
TPSA	66.43 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	21
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.72
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?

The IUPAC name of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate (CID 139595465) is 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate.

What is the SMILES notation for 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?

The canonical SMILES for 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate is CCCCCCCCCCCCCCCC=CCC(CC(=O)[O-])C(=O)OCC1CCCCC1.

What is the InChIKey of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?

The InChIKey is ISVGYZNMDOGTBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28(30)31)29(32)33-25-26-21-18-17-19-22-26/h16,20,26-27H,2-15,17-19,21-25H2,1H3,(H,30,31)/p-1.

What are the key properties of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?

3-(cyclohexylmethoxycarbonyl)henicos-5-enoate has a molecular weight of 463.72 g/mol, XLogP of 7.29, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate is sourced from PubChem (CID 139595465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139595465 — identifiers, structure, computed properties (public domain)

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