methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate

C16H24O2 — CID 116931289

IUPACmethyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
SMILESCCC(Cc1c(C)c(C)cc(C)c1C)C(=O)OC
InChIInChI=1S/C16H24O2/c1-7-14(16(17)18-6)9-15-12(4)10(2)8-11(3)13(15)5/h8,14H,7,9H2,1-6H3
InChIKeyWSHGFJCNEDEXBB-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate

methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate (PubChem CID 116931289) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
PubChem CID116931289
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
SMILESCCC(Cc1c(C)c(C)cc(C)c1C)C(=O)OC
InChIInChI=1S/C16H24O2/c1-7-14(16(17)18-6)9-15-12(4)10(2)8-11(3)13(15)5/h8,14H,7,9H2,1-6H3
InChIKeyWSHGFJCNEDEXBB-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanoate
CID 116931308
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
2-[(3-acetamido-2,4,6-trimethylphenyl)methyl]butanamide
CID 155392784
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
methyl 2-(1,3-thiazol-2-ylmethyl)butanoate
CID 79823968
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
2-[(2,3,5,6-tetramethylanilino)methyl]butanoic acid
CID 115249694
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
CID 115141970
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate?
The IUPAC name of methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate (CID 116931289) is methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate?
The canonical SMILES for methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate is CCC(Cc1c(C)c(C)cc(C)c1C)C(=O)OC.
What is the InChIKey of methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate?
The InChIKey is WSHGFJCNEDEXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-7-14(16(17)18-6)9-15-12(4)10(2)8-11(3)13(15)5/h8,14H,7,9H2,1-6H3.
What are the key properties of methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate?
methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate has a molecular weight of 248.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate is sourced from PubChem (CID 116931289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).