3,4-dimethyl-5-(3-oxopropyl)benzoic acid

C12H14O3 — CID 117294638

IUPAC3,4-dimethyl-5-(3-oxopropyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(CCC=O)c1C
InChIInChI=1S/C12H14O3/c1-8-6-11(12(14)15)7-10(9(8)2)4-3-5-13/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyRFUFVROKEVRWMV-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.13
Rot. Bonds4

About 3,4-dimethyl-5-(3-oxopropyl)benzoic acid

3,4-dimethyl-5-(3-oxopropyl)benzoic acid (PubChem CID 117294638) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3,4-dimethyl-5-(3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(3-oxopropyl)benzoic acid
PubChem CID117294638
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3,4-dimethyl-5-(3-oxopropyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(CCC=O)c1C
InChIInChI=1S/C12H14O3/c1-8-6-11(12(14)15)7-10(9(8)2)4-3-5-13/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyRFUFVROKEVRWMV-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
CID 117317911
3-iodo-4,5-dimethylbenzoic acid
CID 81431069
CID 88981882
CID 88981882
3-(2-hydroxy-4,5-dimethylphenyl)propanal
CID 117277791
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
CID 67919849
4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid
CID 123450383
butanal;terephthalic acid
CID 174990552
3-(3-bromo-2,5-dimethylphenyl)propanal
CID 117354306
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134628484
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(3-oxopropyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(3-oxopropyl)benzoic acid (CID 117294638) is 3,4-dimethyl-5-(3-oxopropyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(3-oxopropyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(3-oxopropyl)benzoic acid is Cc1cc(C(=O)O)cc(CCC=O)c1C.
What is the InChIKey of 3,4-dimethyl-5-(3-oxopropyl)benzoic acid?
The InChIKey is RFUFVROKEVRWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-6-11(12(14)15)7-10(9(8)2)4-3-5-13/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3,4-dimethyl-5-(3-oxopropyl)benzoic acid?
3,4-dimethyl-5-(3-oxopropyl)benzoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(3-oxopropyl)benzoic acid is sourced from PubChem (CID 117294638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).