6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid

C12H12O4 — CID 2797782

IUPAC6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
SMILESO=C(O)CCC(=O)C=Cc1cccc(O)c1
InChIInChI=1S/C12H12O4/c13-10(6-7-12(15)16)5-4-9-2-1-3-11(14)8-9/h1-5,8,14H,6-7H2,(H,15,16)
InChIKeyGLMJCZRYNBUAKE-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.84
Rot. Bonds5

About 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid

6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid (PubChem CID 2797782) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
PubChem CID2797782
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
SMILESO=C(O)CCC(=O)C=Cc1cccc(O)c1
InChIInChI=1S/C12H12O4/c13-10(6-7-12(15)16)5-4-9-2-1-3-11(14)8-9/h1-5,8,14H,6-7H2,(H,15,16)
InChIKeyGLMJCZRYNBUAKE-UHFFFAOYSA-N
XLogP1.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(1E,4E)-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)penta-1,4-dien-3-one
CID 56839366
(E)-1-cyclopropyl-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 18329115
2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 13067982
(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid
CID 5357572

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid?
The IUPAC name of 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid (CID 2797782) is 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid.
What is the SMILES notation for 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid?
The canonical SMILES for 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid is O=C(O)CCC(=O)C=Cc1cccc(O)c1.
What is the InChIKey of 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid?
The InChIKey is GLMJCZRYNBUAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-10(6-7-12(15)16)5-4-9-2-1-3-11(14)8-9/h1-5,8,14H,6-7H2,(H,15,16).
What are the key properties of 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid?
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid is sourced from PubChem (CID 2797782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).