[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate

C29H48O2 — CID 58555540

IUPAC[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
SMILESC=CC1CCC(C2CCC(OC(=O)C3CCC(C4CCC(CCC)C4)CC3)CC2)CC1
InChIInChI=1S/C29H48O2/c1-3-5-22-8-11-27(20-22)25-12-14-26(15-13-25)29(30)31-28-18-16-24(17-19-28)23-9-6-21(4-2)7-10-23/h4,21-28H,2-3,5-20H2,1H3
InChIKeyNJRIACXQKOMYBS-UHFFFAOYSA-N
MW428.70 g/mol
LogP8.10
Rot. Bonds7

About [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate

[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate (PubChem CID 58555540) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
PubChem CID58555540
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
SMILESC=CC1CCC(C2CCC(OC(=O)C3CCC(C4CCC(CCC)C4)CC3)CC2)CC1
InChIInChI=1S/C29H48O2/c1-3-5-22-8-11-27(20-22)25-12-14-26(15-13-25)29(30)31-28-18-16-24(17-19-28)23-9-6-21(4-2)7-10-23/h4,21-28H,2-3,5-20H2,1H3
InChIKeyNJRIACXQKOMYBS-UHFFFAOYSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate (CID 58555540) is [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate is C=CC1CCC(C2CCC(OC(=O)C3CCC(C4CCC(CCC)C4)CC3)CC2)CC1.
What is the InChIKey of [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate?
The InChIKey is NJRIACXQKOMYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-3-5-22-8-11-27(20-22)25-12-14-26(15-13-25)29(30)31-28-18-16-24(17-19-28)23-9-6-21(4-2)7-10-23/h4,21-28H,2-3,5-20H2,1H3.
What are the key properties of [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate?
[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate has a molecular weight of 428.70 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58555540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).