(4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate

C21H38O2 — CID 557716

IUPAC(4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H38O2/c1-3-5-6-8-18-9-13-19(14-10-18)21(22)23-20-15-11-17(7-4-2)12-16-20/h17-20H,3-16H2,1-2H3
InChIKeySQVAZYCIRMBSMF-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.28
Rot. Bonds8

About (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate

(4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 557716) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID557716
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H38O2/c1-3-5-6-8-18-9-13-19(14-10-18)21(22)23-20-15-11-17(7-4-2)12-16-20/h17-20H,3-16H2,1-2H3
InChIKeySQVAZYCIRMBSMF-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate (CID 557716) is (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC2CCC(CCC)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is SQVAZYCIRMBSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-5-6-8-18-9-13-19(14-10-18)21(22)23-20-15-11-17(7-4-2)12-16-20/h17-20H,3-16H2,1-2H3.
What are the key properties of (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 322.53 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 557716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).