(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate

C26H39NO2 — CID 19819361

IUPAC(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
SMILESCCCCCCCC1(C#N)CCC(OC(=O)c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C26H39NO2/c1-3-5-7-8-10-18-26(21-27)19-16-24(17-20-26)29-25(28)23-14-12-22(13-15-23)11-9-6-4-2/h12-15,24H,3-11,16-20H2,1-2H3
InChIKeyHKLFENSMJITMSZ-UHFFFAOYSA-N
MW397.60 g/mol
LogP7.39
Rot. Bonds12

About (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate

(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate (PubChem CID 19819361) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
PubChem CID19819361
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
SMILESCCCCCCCC1(C#N)CCC(OC(=O)c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C26H39NO2/c1-3-5-7-8-10-18-26(21-27)19-16-24(17-20-26)29-25(28)23-14-12-22(13-15-23)11-9-6-4-2/h12-15,24H,3-11,16-20H2,1-2H3
InChIKeyHKLFENSMJITMSZ-UHFFFAOYSA-N
XLogP7.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate?
The IUPAC name of (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate (CID 19819361) is (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate.
What is the SMILES notation for (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate?
The canonical SMILES for (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate is CCCCCCCC1(C#N)CCC(OC(=O)c2ccc(CCCCC)cc2)CC1.
What is the InChIKey of (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate?
The InChIKey is HKLFENSMJITMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-3-5-7-8-10-18-26(21-27)19-16-24(17-20-26)29-25(28)23-14-12-22(13-15-23)11-9-6-4-2/h12-15,24H,3-11,16-20H2,1-2H3.
What are the key properties of (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate?
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate has a molecular weight of 397.60 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate is sourced from PubChem (CID 19819361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).