(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate

C23H31NO4 — CID 54566931

IUPAC(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCCCC1CCC(C(=O)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H31NO4/c1-4-23(2,3)22(26)27-15-5-6-17-7-11-19(12-8-17)21(25)28-20-13-9-18(16-24)10-14-20/h9-10,13-14,17,19H,4-8,11-12,15H2,1-3H3
InChIKeyZUMINKMTHCGZPQ-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.03
Rot. Bonds8

About (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate

(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate (PubChem CID 54566931) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate
PubChem CID54566931
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCCCC1CCC(C(=O)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H31NO4/c1-4-23(2,3)22(26)27-15-5-6-17-7-11-19(12-8-17)21(25)28-20-13-9-18(16-24)10-14-20/h9-10,13-14,17,19H,4-8,11-12,15H2,1-3H3
InChIKeyZUMINKMTHCGZPQ-UHFFFAOYSA-N
XLogP5.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate (CID 54566931) is (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate is CCC(C)(C)C(=O)OCCCC1CCC(C(=O)Oc2ccc(C#N)cc2)CC1.
What is the InChIKey of (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate?
The InChIKey is ZUMINKMTHCGZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-4-23(2,3)22(26)27-15-5-6-17-7-11-19(12-8-17)21(25)28-20-13-9-18(16-24)10-14-20/h9-10,13-14,17,19H,4-8,11-12,15H2,1-3H3.
What are the key properties of (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate?
(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54566931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).