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

C12H14O5 — CID 735755

IUPAC(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
InChIKeyYTFVRYKNXDADBI-SNAWJCMRSA-N
MW238.24 g/mol
LogP1.81
Rot. Bonds5

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

(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 735755) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
PubChem CID735755
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
InChIKeyYTFVRYKNXDADBI-SNAWJCMRSA-N
XLogP1.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (CID 735755) is (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is YTFVRYKNXDADBI-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 735755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).