propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate

C28H44O2 — CID 18604103

IUPACpropyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
SMILESCCCCC1CCC(C2CCC(CCc3ccc(C(=O)OCCC)cc3)CC2)CC1
InChIInChI=1S/C28H44O2/c1-3-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28(29)30-21-4-2/h13-14,19-20,22-23,25-26H,3-12,15-18,21H2,1-2H3
InChIKeyMINKVUIAUBWELS-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.99
Rot. Bonds10

About propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate

propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate (PubChem CID 18604103) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
PubChem CID18604103
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Namepropyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
SMILESCCCCC1CCC(C2CCC(CCc3ccc(C(=O)OCCC)cc3)CC2)CC1
InChIInChI=1S/C28H44O2/c1-3-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28(29)30-21-4-2/h13-14,19-20,22-23,25-26H,3-12,15-18,21H2,1-2H3
InChIKeyMINKVUIAUBWELS-UHFFFAOYSA-N
XLogP7.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate 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

ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
(4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 59938822
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[4-(fluoromethyl)phenyl]benzene
CID 21265275
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173267610
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one
CID 18650542

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate?
The IUPAC name of propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate (CID 18604103) is propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate.
What is the SMILES notation for propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate?
The canonical SMILES for propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate is CCCCC1CCC(C2CCC(CCc3ccc(C(=O)OCCC)cc3)CC2)CC1.
What is the InChIKey of propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate?
The InChIKey is MINKVUIAUBWELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-3-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28(29)30-21-4-2/h13-14,19-20,22-23,25-26H,3-12,15-18,21H2,1-2H3.
What are the key properties of propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate?
propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate has a molecular weight of 412.66 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate is sourced from PubChem (CID 18604103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).