methyl 4-butan-2-yl-3-methylbenzoate

C13H18O2 — CID 164538422

IUPACmethyl 4-butan-2-yl-3-methylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C13H18O2/c1-5-9(2)12-7-6-11(8-10(12)3)13(14)15-4/h6-9H,5H2,1-4H3
InChIKeyANRCBAABCDPZTC-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.30
Rot. Bonds3

About methyl 4-butan-2-yl-3-methylbenzoate

methyl 4-butan-2-yl-3-methylbenzoate (PubChem CID 164538422) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 4-butan-2-yl-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-butan-2-yl-3-methylbenzoate
PubChem CID164538422
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl 4-butan-2-yl-3-methylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C13H18O2/c1-5-9(2)12-7-6-11(8-10(12)3)13(14)15-4/h6-9H,5H2,1-4H3
InChIKeyANRCBAABCDPZTC-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
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(4-butan-2-yl-3-methylphenyl)-methyliodanuidylmethanone
CID 165142649
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate
CID 174648144
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
4-butan-2-yl-3-methylphenol
CID 21413615
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524500

Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-yl-3-methylbenzoate?
The IUPAC name of methyl 4-butan-2-yl-3-methylbenzoate (CID 164538422) is methyl 4-butan-2-yl-3-methylbenzoate.
What is the SMILES notation for methyl 4-butan-2-yl-3-methylbenzoate?
The canonical SMILES for methyl 4-butan-2-yl-3-methylbenzoate is CCC(C)c1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-butan-2-yl-3-methylbenzoate?
The InChIKey is ANRCBAABCDPZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-9(2)12-7-6-11(8-10(12)3)13(14)15-4/h6-9H,5H2,1-4H3.
What are the key properties of methyl 4-butan-2-yl-3-methylbenzoate?
methyl 4-butan-2-yl-3-methylbenzoate has a molecular weight of 206.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butan-2-yl-3-methylbenzoate is sourced from PubChem (CID 164538422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).