(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate

C22H31NO2 — CID 19819440

IUPAC(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC2CCC(C#N)(CCC)CC2)cc1
InChIInChI=1S/C22H31NO2/c1-3-5-6-7-18-8-10-19(11-9-18)21(24)25-20-12-15-22(17-23,14-4-2)16-13-20/h8-11,20H,3-7,12-16H2,1-2H3
InChIKeyCATDZFGTLBGWEC-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.83
Rot. Bonds8

About (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate

(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate (PubChem CID 19819440) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
PubChem CID19819440
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC2CCC(C#N)(CCC)CC2)cc1
InChIInChI=1S/C22H31NO2/c1-3-5-6-7-18-8-10-19(11-9-18)21(24)25-20-12-15-22(17-23,14-4-2)16-13-20/h8-11,20H,3-7,12-16H2,1-2H3
InChIKeyCATDZFGTLBGWEC-UHFFFAOYSA-N
XLogP5.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.83
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-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
CID 615297
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
CID 19819460

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate?
The IUPAC name of (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate (CID 19819440) is (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate.
What is the SMILES notation for (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate?
The canonical SMILES for (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)OC2CCC(C#N)(CCC)CC2)cc1.
What is the InChIKey of (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate?
The InChIKey is CATDZFGTLBGWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-3-5-6-7-18-8-10-19(11-9-18)21(24)25-20-12-15-22(17-23,14-4-2)16-13-20/h8-11,20H,3-7,12-16H2,1-2H3.
What are the key properties of (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate?
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate has a molecular weight of 341.50 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-propylcyclohexyl) 4-pentylbenzoate is sourced from PubChem (CID 19819440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).