(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid

C14H16O4 — CID 134628684

IUPAC(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
SMILESCOC(=O)CCc1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-10-3-4-11(5-8-14(17)18-2)9-12(10)6-7-13(15)16/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b7-6+
InChIKeyRGMBTGCPWNWUTC-VOTSOKGWSA-N
MW248.28 g/mol
LogP2.20
Rot. Bonds5

About (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 134628684) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID134628684
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
SMILESCOC(=O)CCc1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-10-3-4-11(5-8-14(17)18-2)9-12(10)6-7-13(15)16/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b7-6+
InChIKeyRGMBTGCPWNWUTC-VOTSOKGWSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
CID 134628608
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625126
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022386
methyl 3-(4-ethenyl-3-fluorophenyl)propanoate
CID 167531141

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid (CID 134628684) is (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid is COC(=O)CCc1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is RGMBTGCPWNWUTC-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16O4/c1-10-3-4-11(5-8-14(17)18-2)9-12(10)6-7-13(15)16/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 134628684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).