3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid

C13H16O7 — CID 141398718

IUPAC3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid
SMILESCOc1c(O)c(OC)c(OC)c(C=CC(=O)O)c1OC
InChIInChI=1S/C13H16O7/c1-17-10-7(5-6-8(14)15)11(18-2)13(20-4)9(16)12(10)19-3/h5-6,16H,1-4H3,(H,14,15)
InChIKeyPCAIVPKIDRHWEE-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.52
Rot. Bonds6

About 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid

3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid (PubChem CID 141398718) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid
PubChem CID141398718
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid
SMILESCOc1c(O)c(OC)c(OC)c(C=CC(=O)O)c1OC
InChIInChI=1S/C13H16O7/c1-17-10-7(5-6-8(14)15)11(18-2)13(20-4)9(16)12(10)19-3/h5-6,16H,1-4H3,(H,14,15)
InChIKeyPCAIVPKIDRHWEE-UHFFFAOYSA-N
XLogP1.52
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086
(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881577
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
CID 91065425
1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 174761064
(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881579
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid (CID 141398718) is 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid is COc1c(O)c(OC)c(OC)c(C=CC(=O)O)c1OC.
What is the InChIKey of 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid?
The InChIKey is PCAIVPKIDRHWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-17-10-7(5-6-8(14)15)11(18-2)13(20-4)9(16)12(10)19-3/h5-6,16H,1-4H3,(H,14,15).
What are the key properties of 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid?
3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 141398718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).