(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate

C26H40O2 — CID 3085888

IUPAC(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)OC3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C26H40O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h14-17,20-22,25H,3-13,18-19H2,1-2H3
InChIKeyYGLLWFCMQIEINP-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.67
Rot. Bonds8

About (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate

(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate (PubChem CID 3085888) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
PubChem CID3085888
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)OC3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C26H40O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h14-17,20-22,25H,3-13,18-19H2,1-2H3
InChIKeyYGLLWFCMQIEINP-UHFFFAOYSA-N
XLogP7.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 90180118
phosphono 4-(4-butylcyclohexyl)benzoate
CID 58160718
(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
CID 615297
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate
CID 54459846
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate?
The IUPAC name of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate (CID 3085888) is (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate.
What is the SMILES notation for (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate?
The canonical SMILES for (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate is CCCCC1CCC(c2ccc(C(=O)OC3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate?
The InChIKey is YGLLWFCMQIEINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h14-17,20-22,25H,3-13,18-19H2,1-2H3.
What are the key properties of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate?
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate has a molecular weight of 384.60 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate is sourced from PubChem (CID 3085888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).