(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate

C26H48O2 — CID 154620120

IUPAC(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
SMILESCCCCCCC(C)C1CCC(C(=O)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H48O2/c1-4-6-8-10-11-21(3)23-15-17-24(18-16-23)26(27)28-25-19-13-22(14-20-25)12-9-7-5-2/h21-25H,4-20H2,1-3H3
InChIKeyNJSXIWVFUQARRE-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.08
Rot. Bonds12

About (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate

(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate (PubChem CID 154620120) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
PubChem CID154620120
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
SMILESCCCCCCC(C)C1CCC(C(=O)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H48O2/c1-4-6-8-10-11-21(3)23-15-17-24(18-16-23)26(27)28-25-19-13-22(14-20-25)12-9-7-5-2/h21-25H,4-20H2,1-3H3
InChIKeyNJSXIWVFUQARRE-UHFFFAOYSA-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 (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate (CID 154620120) is (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate is CCCCCCC(C)C1CCC(C(=O)OC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate?
The InChIKey is NJSXIWVFUQARRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-4-6-8-10-11-21(3)23-15-17-24(18-16-23)26(27)28-25-19-13-22(14-20-25)12-9-7-5-2/h21-25H,4-20H2,1-3H3.
What are the key properties of (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate?
(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-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 (4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 154620120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).