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

C22H38O2 — CID 54392022

IUPAC[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H38O2/c1-3-5-7-22(23)24-21-16-14-20(15-17-21)13-12-19-10-8-18(6-4-2)9-11-19/h5,7,18-21H,3-4,6,8-17H2,1-2H3
InChIKeyVHHOBJCULVIOMJ-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.44
Rot. Bonds8

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

[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate (PubChem CID 54392022) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
PubChem CID54392022
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H38O2/c1-3-5-7-22(23)24-21-16-14-20(15-17-21)13-12-19-10-8-18(6-4-2)9-11-19/h5,7,18-21H,3-4,6,8-17H2,1-2H3
InChIKeyVHHOBJCULVIOMJ-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.44
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-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
The IUPAC name of [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate (CID 54392022) is [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate.
What is the SMILES notation for [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
The canonical SMILES for [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate is CCC=CC(=O)OC1CCC(CCC2CCC(CCC)CC2)CC1.
What is the InChIKey of [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
The InChIKey is VHHOBJCULVIOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-3-5-7-22(23)24-21-16-14-20(15-17-21)13-12-19-10-8-18(6-4-2)9-11-19/h5,7,18-21H,3-4,6,8-17H2,1-2H3.
What are the key properties of [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate?
[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate has a molecular weight of 334.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate is sourced from PubChem (CID 54392022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).