[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C26H48O2 — CID 18604859

IUPAC[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC[C@@H](C)OC(=O)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H48O2/c1-4-6-8-10-11-21(3)28-26(27)25-19-17-24(18-20-25)23-15-13-22(14-16-23)12-9-7-5-2/h21-25H,4-20H2,1-3H3/t21-,22?,23?,24?,25?/m1/s1
InChIKeyVISIUYQBIAWXBF-VWWJWQJWSA-N
MW392.67 g/mol
LogP8.08
Rot. Bonds12

About [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18604859) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18604859
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC[C@@H](C)OC(=O)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H48O2/c1-4-6-8-10-11-21(3)28-26(27)25-19-17-24(18-20-25)23-15-13-22(14-16-23)12-9-7-5-2/h21-25H,4-20H2,1-3H3/t21-,22?,23?,24?,25?/m1/s1
InChIKeyVISIUYQBIAWXBF-VWWJWQJWSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.08
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 [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 18604859) is [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC[C@@H](C)OC(=O)C1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is VISIUYQBIAWXBF-VWWJWQJWSA-N. The full InChI is InChI=1S/C26H48O2/c1-4-6-8-10-11-21(3)28-26(27)25-19-17-24(18-20-25)23-15-13-22(14-16-23)12-9-7-5-2/h21-25H,4-20H2,1-3H3/t21-,22?,23?,24?,25?/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 392.67 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18604859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).