(E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid

C15H14O5 — CID 12764218

IUPAC(E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid
SMILESCC(=O)Oc1c(/C=C/C(=O)O)cc2c(C)coc2c1C
InChIInChI=1S/C15H14O5/c1-8-7-19-15-9(2)14(20-10(3)16)11(6-12(8)15)4-5-13(17)18/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyQCTKLBGXIGMWCR-SNAWJCMRSA-N
MW274.27 g/mol
LogP3.07
Rot. Bonds3

About (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid

(E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid (PubChem CID 12764218) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid
PubChem CID12764218
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid
SMILESCC(=O)Oc1c(/C=C/C(=O)O)cc2c(C)coc2c1C
InChIInChI=1S/C15H14O5/c1-8-7-19-15-9(2)14(20-10(3)16)11(6-12(8)15)4-5-13(17)18/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyQCTKLBGXIGMWCR-SNAWJCMRSA-N
XLogP3.07
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)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-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881579
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
CID 58123080
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
CID 12735591
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
CID 82492862
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid (CID 12764218) is (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid is CC(=O)Oc1c(/C=C/C(=O)O)cc2c(C)coc2c1C.
What is the InChIKey of (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid?
The InChIKey is QCTKLBGXIGMWCR-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H14O5/c1-8-7-19-15-9(2)14(20-10(3)16)11(6-12(8)15)4-5-13(17)18/h4-7H,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid?
(E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid has a molecular weight of 274.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetyloxy-3,7-dimethyl-1-benzofuran-5-yl)prop-2-enoic acid is sourced from PubChem (CID 12764218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).