3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid

C14H14O6 — CID 70198123

IUPAC3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1cc(C=CC(=O)O)cc(C)c1OC(C)=O
InChIInChI=1S/C14H14O6/c1-8-6-11(4-5-13(17)18)7-12(19-9(2)15)14(8)20-10(3)16/h4-7H,1-3H3,(H,17,18)
InChIKeyHPCJBANDTOVQAB-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.94
Rot. Bonds4

About 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid

3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid (PubChem CID 70198123) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
PubChem CID70198123
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1cc(C=CC(=O)O)cc(C)c1OC(C)=O
InChIInChI=1S/C14H14O6/c1-8-6-11(4-5-13(17)18)7-12(19-9(2)15)14(8)20-10(3)16/h4-7H,1-3H3,(H,17,18)
InChIKeyHPCJBANDTOVQAB-UHFFFAOYSA-N
XLogP1.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-diacetyloxy-5-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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid (CID 70198123) is 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid is CC(=O)Oc1cc(C=CC(=O)O)cc(C)c1OC(C)=O.
What is the InChIKey of 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid?
The InChIKey is HPCJBANDTOVQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-8-6-11(4-5-13(17)18)7-12(19-9(2)15)14(8)20-10(3)16/h4-7H,1-3H3,(H,17,18).
What are the key properties of 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid?
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 70198123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).