2-methylpropyl 2-methoxy-4-methylbenzoate

C13H18O3 — CID 141306404

IUPAC2-methylpropyl 2-methoxy-4-methylbenzoate
SMILESCOc1cc(C)ccc1C(=O)OCC(C)C
InChIInChI=1S/C13H18O3/c1-9(2)8-16-13(14)11-6-5-10(3)7-12(11)15-4/h5-7,9H,8H2,1-4H3
InChIKeyKIMJQPQDVFKUJP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.82
Rot. Bonds4

About 2-methylpropyl 2-methoxy-4-methylbenzoate

2-methylpropyl 2-methoxy-4-methylbenzoate (PubChem CID 141306404) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methylpropyl 2-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 2-methoxy-4-methylbenzoate
PubChem CID141306404
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methylpropyl 2-methoxy-4-methylbenzoate
SMILESCOc1cc(C)ccc1C(=O)OCC(C)C
InChIInChI=1S/C13H18O3/c1-9(2)8-16-13(14)11-6-5-10(3)7-12(11)15-4/h5-7,9H,8H2,1-4H3
InChIKeyKIMJQPQDVFKUJP-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate
CID 106792938
1-(2-methoxy-4-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642175
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-(3,5-dimethylphenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790381
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 66102960

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methoxy-4-methylbenzoate?
The IUPAC name of 2-methylpropyl 2-methoxy-4-methylbenzoate (CID 141306404) is 2-methylpropyl 2-methoxy-4-methylbenzoate.
What is the SMILES notation for 2-methylpropyl 2-methoxy-4-methylbenzoate?
The canonical SMILES for 2-methylpropyl 2-methoxy-4-methylbenzoate is COc1cc(C)ccc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-methoxy-4-methylbenzoate?
The InChIKey is KIMJQPQDVFKUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)8-16-13(14)11-6-5-10(3)7-12(11)15-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-methylpropyl 2-methoxy-4-methylbenzoate?
2-methylpropyl 2-methoxy-4-methylbenzoate has a molecular weight of 222.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methoxy-4-methylbenzoate is sourced from PubChem (CID 141306404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).