3,5-diethyl-4-methylphthalic acid

C13H16O4 — CID 87702894

IUPAC3,5-diethyl-4-methylphthalic acid
SMILESCCc1cc(C(=O)O)c(C(=O)O)c(CC)c1C
InChIInChI=1S/C13H16O4/c1-4-8-6-10(12(14)15)11(13(16)17)9(5-2)7(8)3/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyCKZGUXSCEQOUSF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.52
Rot. Bonds4

About 3,5-diethyl-4-methylphthalic acid

3,5-diethyl-4-methylphthalic acid (PubChem CID 87702894) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,5-diethyl-4-methylphthalic acid.

Molecular Properties

Compound Name3,5-diethyl-4-methylphthalic acid
PubChem CID87702894
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3,5-diethyl-4-methylphthalic acid
SMILESCCc1cc(C(=O)O)c(C(=O)O)c(CC)c1C
InChIInChI=1S/C13H16O4/c1-4-8-6-10(12(14)15)11(13(16)17)9(5-2)7(8)3/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyCKZGUXSCEQOUSF-UHFFFAOYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
3,5-diethyl-2-sulfoterephthalic acid
CID 172683031
3,5-diethyl-2,4,6-trimethylbenzoic acid
CID 58163461
4-ethyl-3-pentadecylphthalic acid
CID 69473605
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
CID 141386478
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-methylphthalic acid?
The IUPAC name of 3,5-diethyl-4-methylphthalic acid (CID 87702894) is 3,5-diethyl-4-methylphthalic acid.
What is the SMILES notation for 3,5-diethyl-4-methylphthalic acid?
The canonical SMILES for 3,5-diethyl-4-methylphthalic acid is CCc1cc(C(=O)O)c(C(=O)O)c(CC)c1C.
What is the InChIKey of 3,5-diethyl-4-methylphthalic acid?
The InChIKey is CKZGUXSCEQOUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-8-6-10(12(14)15)11(13(16)17)9(5-2)7(8)3/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3,5-diethyl-4-methylphthalic acid?
3,5-diethyl-4-methylphthalic acid has a molecular weight of 236.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-methylphthalic acid is sourced from PubChem (CID 87702894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).