butanoyl 3-methylbenzoate

C12H14O3 — CID 174819018

IUPACbutanoyl 3-methylbenzoate
SMILESCCCC(=O)OC(=O)c1cccc(C)c1
InChIInChI=1S/C12H14O3/c1-3-5-11(13)15-12(14)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3
InChIKeyURFNTGZCGPMTAZ-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.48
Rot. Bonds3

About butanoyl 3-methylbenzoate

butanoyl 3-methylbenzoate (PubChem CID 174819018) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is butanoyl 3-methylbenzoate.

Molecular Properties

Compound Namebutanoyl 3-methylbenzoate
PubChem CID174819018
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namebutanoyl 3-methylbenzoate
SMILESCCCC(=O)OC(=O)c1cccc(C)c1
InChIInChI=1S/C12H14O3/c1-3-5-11(13)15-12(14)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3
InChIKeyURFNTGZCGPMTAZ-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)butan-1-one
CID 4304992
3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate
CID 174797515
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
hydroxymethyl 3-methylbenzoate
CID 54320661
butanoyl 4-acetylbenzoate
CID 90972427
heptadecyl 3-methylbenzoate
CID 530478
butanoyl 3,5-difluorobenzoate
CID 170923415
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678

Frequently Asked Questions

What is the IUPAC name of butanoyl 3-methylbenzoate?
The IUPAC name of butanoyl 3-methylbenzoate (CID 174819018) is butanoyl 3-methylbenzoate.
What is the SMILES notation for butanoyl 3-methylbenzoate?
The canonical SMILES for butanoyl 3-methylbenzoate is CCCC(=O)OC(=O)c1cccc(C)c1.
What is the InChIKey of butanoyl 3-methylbenzoate?
The InChIKey is URFNTGZCGPMTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-5-11(13)15-12(14)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3.
What are the key properties of butanoyl 3-methylbenzoate?
butanoyl 3-methylbenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 3-methylbenzoate is sourced from PubChem (CID 174819018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).