(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate

C20H24N2O2 — CID 22359273

IUPAC(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(C#N)c(C#N)c2)CC1
InChIInChI=1S/C20H24N2O2/c1-2-3-4-5-15-6-8-16(9-7-15)20(23)24-19-11-10-17(13-21)18(12-19)14-22/h10-12,15-16H,2-9H2,1H3
InChIKeyMRZZQZHMLFZVNL-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.72
Rot. Bonds6

About (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate

(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 22359273) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID22359273
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(C#N)c(C#N)c2)CC1
InChIInChI=1S/C20H24N2O2/c1-2-3-4-5-15-6-8-16(9-7-15)20(23)24-19-11-10-17(13-21)18(12-19)14-22/h10-12,15-16H,2-9H2,1H3
InChIKeyMRZZQZHMLFZVNL-UHFFFAOYSA-N
XLogP4.72
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54020585
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313

Frequently Asked Questions

What is the IUPAC name of (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate (CID 22359273) is (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(C#N)c(C#N)c2)CC1.
What is the InChIKey of (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is MRZZQZHMLFZVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-2-3-4-5-15-6-8-16(9-7-15)20(23)24-19-11-10-17(13-21)18(12-19)14-22/h10-12,15-16H,2-9H2,1H3.
What are the key properties of (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate?
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 22359273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).