methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate

C16H24O2 — CID 116931426

IUPACmethyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
SMILESCOC(=O)C(Cc1cc(C)c(C)cc1C)C(C)C
InChIInChI=1S/C16H24O2/c1-10(2)15(16(17)18-6)9-14-8-12(4)11(3)7-13(14)5/h7-8,10,15H,9H2,1-6H3
InChIKeySLSWIANRPZVBHN-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.60
Rot. Bonds4

About methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate

methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate (PubChem CID 116931426) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
PubChem CID116931426
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
SMILESCOC(=O)C(Cc1cc(C)c(C)cc1C)C(C)C
InChIInChI=1S/C16H24O2/c1-10(2)15(16(17)18-6)9-14-8-12(4)11(3)7-13(14)5/h7-8,10,15H,9H2,1-6H3
InChIKeySLSWIANRPZVBHN-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
1,2,4-trimethyl-5-(2-methylpropyl)benzene
CID 22968949
methyl 2-amino-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanoate
CID 112519692
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
CID 116998464
2-amino-3-(4-methoxy-2,5-dimethylphenyl)-N-methylpropanamide
CID 116850512
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
1-(2-chloropropyl)-2,4,5-trimethylbenzene
CID 163503442

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate (CID 116931426) is methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate is COC(=O)C(Cc1cc(C)c(C)cc1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate?
The InChIKey is SLSWIANRPZVBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(2)15(16(17)18-6)9-14-8-12(4)11(3)7-13(14)5/h7-8,10,15H,9H2,1-6H3.
What are the key properties of methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate?
methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate has a molecular weight of 248.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate is sourced from PubChem (CID 116931426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).