[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate

C19H28O2 — CID 59254174

IUPAC[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C19H28O2/c1-4-15(3)19(20)21-18(16-8-6-5-7-9-16)17-12-10-14(2)11-13-17/h10-13,15-16,18H,4-9H2,1-3H3
InChIKeyPBWUFRABPKJROM-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.21
Rot. Bonds5

About [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate

[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate (PubChem CID 59254174) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate.

Molecular Properties

Compound Name[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
PubChem CID59254174
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C19H28O2/c1-4-15(3)19(20)21-18(16-8-6-5-7-9-16)17-12-10-14(2)11-13-17/h10-13,15-16,18H,4-9H2,1-3H3
InChIKeyPBWUFRABPKJROM-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate?
The IUPAC name of [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate (CID 59254174) is [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate.
What is the SMILES notation for [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate?
The canonical SMILES for [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate is CCC(C)C(=O)OC(c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate?
The InChIKey is PBWUFRABPKJROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-15(3)19(20)21-18(16-8-6-5-7-9-16)17-12-10-14(2)11-13-17/h10-13,15-16,18H,4-9H2,1-3H3.
What are the key properties of [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate?
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate has a molecular weight of 288.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate is sourced from PubChem (CID 59254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).