[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate

C21H36O2 — CID 54119466

IUPAC[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(CCC2CCC(CC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-6-21(22)23-20-15-13-19(14-16-20)12-11-18-9-7-17(4-2)8-10-18/h5-6,17-20H,3-4,7-16H2,1-2H3
InChIKeyNMPXFBVEIUDEJJ-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.05
Rot. Bonds7

About [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate

[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate (PubChem CID 54119466) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
PubChem CID54119466
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(CCC2CCC(CC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-6-21(22)23-20-15-13-19(14-16-20)12-11-18-9-7-17(4-2)8-10-18/h5-6,17-20H,3-4,7-16H2,1-2H3
InChIKeyNMPXFBVEIUDEJJ-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
The IUPAC name of [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate (CID 54119466) is [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate.
What is the SMILES notation for [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
The canonical SMILES for [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate is CCC=CC(=O)OC1CCC(CCC2CCC(CC)CC2)CC1.
What is the InChIKey of [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
The InChIKey is NMPXFBVEIUDEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-5-6-21(22)23-20-15-13-19(14-16-20)12-11-18-9-7-17(4-2)8-10-18/h5-6,17-20H,3-4,7-16H2,1-2H3.
What are the key properties of [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate has a molecular weight of 320.52 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate is sourced from PubChem (CID 54119466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).