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

C20H34O2 — CID 54159579

IUPAC[4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H34O2/c1-3-5-7-20(21)22-19-14-12-18(13-15-19)17-10-8-16(6-4-2)9-11-17/h5,7,16-19H,3-4,6,8-15H2,1-2H3
InChIKeyONMDNWVGBKSCCQ-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.66
Rot. Bonds6

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

[4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate (PubChem CID 54159579) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate
PubChem CID54159579
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name[4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H34O2/c1-3-5-7-20(21)22-19-14-12-18(13-15-19)17-10-8-16(6-4-2)9-11-17/h5,7,16-19H,3-4,6,8-15H2,1-2H3
InChIKeyONMDNWVGBKSCCQ-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.66
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-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate?
The IUPAC name of [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate (CID 54159579) is [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate?
The canonical SMILES for [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate is CCC=CC(=O)OC1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate?
The InChIKey is ONMDNWVGBKSCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-7-20(21)22-19-14-12-18(13-15-19)17-10-8-16(6-4-2)9-11-17/h5,7,16-19H,3-4,6,8-15H2,1-2H3.
What are the key properties of [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate?
[4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate has a molecular weight of 306.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)cyclohexyl] pent-2-enoate is sourced from PubChem (CID 54159579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).