(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate

C20H27NO2 — CID 19819460

IUPAC(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(C#N)(CCC)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-3-5-16-6-8-18(9-7-16)23-19(22)17-10-13-20(15-21,12-4-2)14-11-17/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyCLJCYDNGHHNXNZ-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.04
Rot. Bonds6

About (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate

(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate (PubChem CID 19819460) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
PubChem CID19819460
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(C#N)(CCC)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-3-5-16-6-8-18(9-7-16)23-19(22)17-10-13-20(15-21,12-4-2)14-11-17/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyCLJCYDNGHHNXNZ-UHFFFAOYSA-N
XLogP5.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate?
The IUPAC name of (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate (CID 19819460) is (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate?
The canonical SMILES for (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate is CCCc1ccc(OC(=O)C2CCC(C#N)(CCC)CC2)cc1.
What is the InChIKey of (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate?
The InChIKey is CLJCYDNGHHNXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-5-16-6-8-18(9-7-16)23-19(22)17-10-13-20(15-21,12-4-2)14-11-17/h6-9,17H,3-5,10-14H2,1-2H3.
What are the key properties of (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate?
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 19819460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).