3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid

C14H14O5 — CID 141386478

IUPAC3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
SMILESC=C(C)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1CC
InChIInChI=1S/C14H14O5/c1-4-8-9(12(15)7(2)3)5-6-10(13(16)17)11(8)14(18)19/h5-6H,2,4H2,1,3H3,(H,16,17)(H,18,19)
InChIKeyMZTQZTNXHZPVAD-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.40
Rot. Bonds5

About 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid

3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid (PubChem CID 141386478) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid.

Molecular Properties

Compound Name3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
PubChem CID141386478
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
SMILESC=C(C)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1CC
InChIInChI=1S/C14H14O5/c1-4-8-9(12(15)7(2)3)5-6-10(13(16)17)11(8)14(18)19/h5-6H,2,4H2,1,3H3,(H,16,17)(H,18,19)
InChIKeyMZTQZTNXHZPVAD-UHFFFAOYSA-N
XLogP2.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
4-amino-2-(2-methylprop-2-enoyl)benzoic acid
CID 18349365
3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
CID 159353007
3,5-diethyl-4-methylphthalic acid
CID 87702894
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531
4-ethyl-3-pentadecylphthalic acid
CID 69473605
4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid
CID 150668203
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid?
The IUPAC name of 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid (CID 141386478) is 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid.
What is the SMILES notation for 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid?
The canonical SMILES for 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid is C=C(C)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1CC.
What is the InChIKey of 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid?
The InChIKey is MZTQZTNXHZPVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-4-8-9(12(15)7(2)3)5-6-10(13(16)17)11(8)14(18)19/h5-6H,2,4H2,1,3H3,(H,16,17)(H,18,19).
What are the key properties of 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid?
3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid has a molecular weight of 262.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid is sourced from PubChem (CID 141386478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).