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

C13H16O8 — CID 159549195

IUPACacetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESCC(=O)O.CC(=O)O.O=C(O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O4.2C2H4O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;2*1-2(3)4/h1-5,10-11H,(H,12,13);2*1H3,(H,3,4)
InChIKeyMFEHWRHVFDVMDS-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.38
Rot. Bonds2

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

acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 159549195) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Nameacetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
PubChem CID159549195
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Nameacetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESCC(=O)O.CC(=O)O.O=C(O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O4.2C2H4O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;2*1-2(3)4/h1-5,10-11H,(H,12,13);2*1H3,(H,3,4)
InChIKeyMFEHWRHVFDVMDS-UHFFFAOYSA-N
XLogP1.38
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
(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
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-3-(3-hydroxy-4-nitrosophenyl)prop-2-enoic acid
CID 88958363
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CID 159549195) is acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid is CC(=O)O.CC(=O)O.O=C(O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is MFEHWRHVFDVMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.2C2H4O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;2*1-2(3)4/h1-5,10-11H,(H,12,13);2*1H3,(H,3,4).
What are the key properties of acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 300.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 159549195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).