[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate

C28H42ClNO2 — CID 19988331

IUPAC[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
SMILESCC(C)CCCC(C)CCC1(C#N)CCC(c2ccc(OC(=O)C(Cl)C(C)C)cc2)CC1
InChIInChI=1S/C28H42ClNO2/c1-20(2)7-6-8-22(5)13-16-28(19-30)17-14-24(15-18-28)23-9-11-25(12-10-23)32-27(31)26(29)21(3)4/h9-12,20-22,24,26H,6-8,13-18H2,1-5H3
InChIKeyUSBWWSUMVQBJPR-UHFFFAOYSA-N
MW460.10 g/mol
LogP8.27
Rot. Bonds11

About [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate

[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate (PubChem CID 19988331) has the molecular formula C28H42ClNO2 and a molecular weight of 460.10 g/mol. Its IUPAC name is [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate.

Molecular Properties

Compound Name[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
PubChem CID19988331
Molecular FormulaC28H42ClNO2
Molecular Weight460.10 g/mol
Exact Mass459.29
IUPAC Name[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
SMILESCC(C)CCCC(C)CCC1(C#N)CCC(c2ccc(OC(=O)C(Cl)C(C)C)cc2)CC1
InChIInChI=1S/C28H42ClNO2/c1-20(2)7-6-8-22(5)13-16-28(19-30)17-14-24(15-18-28)23-9-11-25(12-10-23)32-27(31)26(29)21(3)4/h9-12,20-22,24,26H,6-8,13-18H2,1-5H3
InChIKeyUSBWWSUMVQBJPR-UHFFFAOYSA-N
XLogP8.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.10
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate?
The IUPAC name of [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate (CID 19988331) is [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate.
What is the SMILES notation for [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate?
The canonical SMILES for [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate is CC(C)CCCC(C)CCC1(C#N)CCC(c2ccc(OC(=O)C(Cl)C(C)C)cc2)CC1.
What is the InChIKey of [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate?
The InChIKey is USBWWSUMVQBJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClNO2/c1-20(2)7-6-8-22(5)13-16-28(19-30)17-14-24(15-18-28)23-9-11-25(12-10-23)32-27(31)26(29)21(3)4/h9-12,20-22,24,26H,6-8,13-18H2,1-5H3.
What are the key properties of [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate?
[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate has a molecular weight of 460.10 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate is sourced from PubChem (CID 19988331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).