(2-cyano-4-propylphenyl) cyclohexanecarboxylate

C17H21NO2 — CID 151702628

IUPAC(2-cyano-4-propylphenyl) cyclohexanecarboxylate
SMILESCCCc1ccc(OC(=O)C2CCCCC2)c(C#N)c1
InChIInChI=1S/C17H21NO2/c1-2-6-13-9-10-16(15(11-13)12-18)20-17(19)14-7-4-3-5-8-14/h9-11,14H,2-8H2,1H3
InChIKeyREXULHZCACKHCL-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.00
Rot. Bonds4

About (2-cyano-4-propylphenyl) cyclohexanecarboxylate

(2-cyano-4-propylphenyl) cyclohexanecarboxylate (PubChem CID 151702628) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2-cyano-4-propylphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(2-cyano-4-propylphenyl) cyclohexanecarboxylate
PubChem CID151702628
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(2-cyano-4-propylphenyl) cyclohexanecarboxylate
SMILESCCCc1ccc(OC(=O)C2CCCCC2)c(C#N)c1
InChIInChI=1S/C17H21NO2/c1-2-6-13-9-10-16(15(11-13)12-18)20-17(19)14-7-4-3-5-8-14/h9-11,14H,2-8H2,1H3
InChIKeyREXULHZCACKHCL-UHFFFAOYSA-N
XLogP4.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
CID 70580335
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 54490440
(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
CID 70581355
[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 70580393
[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate
CID 19794520
[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury
CID 145215504
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-propylphenyl) cyclohexanecarboxylate?
The IUPAC name of (2-cyano-4-propylphenyl) cyclohexanecarboxylate (CID 151702628) is (2-cyano-4-propylphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (2-cyano-4-propylphenyl) cyclohexanecarboxylate?
The canonical SMILES for (2-cyano-4-propylphenyl) cyclohexanecarboxylate is CCCc1ccc(OC(=O)C2CCCCC2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-propylphenyl) cyclohexanecarboxylate?
The InChIKey is REXULHZCACKHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-6-13-9-10-16(15(11-13)12-18)20-17(19)14-7-4-3-5-8-14/h9-11,14H,2-8H2,1H3.
What are the key properties of (2-cyano-4-propylphenyl) cyclohexanecarboxylate?
(2-cyano-4-propylphenyl) cyclohexanecarboxylate has a molecular weight of 271.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-propylphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 151702628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).