3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid

C10H10O6 — CID 175480823

IUPAC3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
SMILESO=C(O)C=Cc1ccc(O)c(O)c1.O=CO
InChIInChI=1S/C9H8O4.CH2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;2-1-3/h1-5,10-11H,(H,12,13);1H,(H,2,3)
InChIKeyNQUUZXHVSVTLDY-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.90
Rot. Bonds2

About 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid

3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid (PubChem CID 175480823) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
PubChem CID175480823
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
SMILESO=C(O)C=Cc1ccc(O)c(O)c1.O=CO
InChIInChI=1S/C9H8O4.CH2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;2-1-3/h1-5,10-11H,(H,12,13);1H,(H,2,3)
InChIKeyNQUUZXHVSVTLDY-UHFFFAOYSA-N
XLogP0.90
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(E)-3-(3-hydroxy-4-nitrosophenyl)prop-2-enoic acid
CID 88958363
2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 85064918
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid (CID 175480823) is 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid is O=C(O)C=Cc1ccc(O)c(O)c1.O=CO.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid?
The InChIKey is NQUUZXHVSVTLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.CH2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;2-1-3/h1-5,10-11H,(H,12,13);1H,(H,2,3).
What are the key properties of 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid?
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid has a molecular weight of 226.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid is sourced from PubChem (CID 175480823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).