4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate

C27H50O2 — CID 23334914

IUPAC4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(C)CCCOC(=O)C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C27H50O2/c1-4-6-8-12-24-13-17-25(18-14-24)22(3)10-9-21-29-27(28)26-19-15-23(16-20-26)11-7-5-2/h22-26H,4-21H2,1-3H3
InChIKeyLCOPWEATTKIKDY-UHFFFAOYSA-N
MW406.70 g/mol
LogP8.33
Rot. Bonds13

About 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate

4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate (PubChem CID 23334914) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate
PubChem CID23334914
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Name4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(C)CCCOC(=O)C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C27H50O2/c1-4-6-8-12-24-13-17-25(18-14-24)22(3)10-9-21-29-27(28)26-19-15-23(16-20-26)11-7-5-2/h22-26H,4-21H2,1-3H3
InChIKeyLCOPWEATTKIKDY-UHFFFAOYSA-N
XLogP8.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
CID 154620120
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
4-formyloxybutyl 4-butylcyclohexane-1-carboxylate
CID 90194300
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
prop-2-enyl 4-butylcyclohexane-1-carboxylate
CID 139948297
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate?
The IUPAC name of 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate (CID 23334914) is 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate is CCCCCC1CCC(C(C)CCCOC(=O)C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate?
The InChIKey is LCOPWEATTKIKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O2/c1-4-6-8-12-24-13-17-25(18-14-24)22(3)10-9-21-29-27(28)26-19-15-23(16-20-26)11-7-5-2/h22-26H,4-21H2,1-3H3.
What are the key properties of 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate?
4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate has a molecular weight of 406.70 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 23334914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).