(E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

C13H14O6 — CID 6366494

IUPAC(E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
SMILESCOc1cc(C(=O)/C=C/C(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H14O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)/b5-4+
InChIKeyPVCWLTQMJSUKGZ-SNAWJCMRSA-N
MW266.25 g/mol
LogP1.54
Rot. Bonds6

About (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

(E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid (PubChem CID 6366494) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
PubChem CID6366494
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
SMILESCOc1cc(C(=O)/C=C/C(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H14O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)/b5-4+
InChIKeyPVCWLTQMJSUKGZ-SNAWJCMRSA-N
XLogP1.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid (CID 6366494) is (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid is COc1cc(C(=O)/C=C/C(=O)O)cc(OC)c1OC.
What is the InChIKey of (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
The InChIKey is PVCWLTQMJSUKGZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?
(E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 6366494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).