3-oxopropyl 2,4-dimethylbenzoate

C12H14O3 — CID 175056992

IUPAC3-oxopropyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCC=O)c(C)c1
InChIInChI=1S/C12H14O3/c1-9-4-5-11(10(2)8-9)12(14)15-7-3-6-13/h4-6,8H,3,7H2,1-2H3
InChIKeyQGQRGLGKMQGRLI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.05
Rot. Bonds4

About 3-oxopropyl 2,4-dimethylbenzoate

3-oxopropyl 2,4-dimethylbenzoate (PubChem CID 175056992) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-oxopropyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name3-oxopropyl 2,4-dimethylbenzoate
PubChem CID175056992
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-oxopropyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCC=O)c(C)c1
InChIInChI=1S/C12H14O3/c1-9-4-5-11(10(2)8-9)12(14)15-7-3-6-13/h4-6,8H,3,7H2,1-2H3
InChIKeyQGQRGLGKMQGRLI-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-oxopropyl 2,3-dimethylbenzoate
CID 174643723
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
CID 69065317
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
CID 9229617
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
ethyl 4-methyl-2-(4-methylbenzoyl)benzoate
CID 102187690
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599

Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl 2,4-dimethylbenzoate?
The IUPAC name of 3-oxopropyl 2,4-dimethylbenzoate (CID 175056992) is 3-oxopropyl 2,4-dimethylbenzoate.
What is the SMILES notation for 3-oxopropyl 2,4-dimethylbenzoate?
The canonical SMILES for 3-oxopropyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCCC=O)c(C)c1.
What is the InChIKey of 3-oxopropyl 2,4-dimethylbenzoate?
The InChIKey is QGQRGLGKMQGRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-4-5-11(10(2)8-9)12(14)15-7-3-6-13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-oxopropyl 2,4-dimethylbenzoate?
3-oxopropyl 2,4-dimethylbenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl 2,4-dimethylbenzoate is sourced from PubChem (CID 175056992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).