(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone

C13H12O4 — CID 22467691

IUPAC(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)C1C=CC(O)(O)C=C1
InChIInChI=1S/C13H12O4/c14-11-4-2-1-3-10(11)12(15)9-5-7-13(16,17)8-6-9/h1-9,14,16-17H
InChIKeyZFXASYAAWXZVHG-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.00
Rot. Bonds2

About (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone

(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone (PubChem CID 22467691) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone
PubChem CID22467691
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)C1C=CC(O)(O)C=C1
InChIInChI=1S/C13H12O4/c14-11-4-2-1-3-10(11)12(15)9-5-7-13(16,17)8-6-9/h1-9,14,16-17H
InChIKeyZFXASYAAWXZVHG-UHFFFAOYSA-N
XLogP1.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 70149194
cyclopropyl-(2-hydroxyphenyl)methanone
CID 14638095
(2-hydroxyphenyl)-(oxiran-2-yl)methanone
CID 10820908
(2-hydroxyphenyl)-(3-phenyloxiran-2-yl)methanone
CID 578625
gadolinium;tris(2-hydroxybenzoic acid)
CID 135122115
2-hydroxybenzoic acid;praseodymium
CID 87786006
2-hydroxybenzoic acid;hydrobromide
CID 70122828
CID 87183669
CID 87183669
chromium;2-hydroxybenzoic acid
CID 87079476
2-hydroxybenzoic acid;bis(yttrium)
CID 20697161
2-hydroxybenzoic acid;silver
CID 87326670
bis(2-hydroxybenzoic acid);sulfane
CID 172742301

Frequently Asked Questions

What is the IUPAC name of (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone?
The IUPAC name of (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone (CID 22467691) is (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone.
What is the SMILES notation for (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone?
The canonical SMILES for (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone is O=C(c1ccccc1O)C1C=CC(O)(O)C=C1.
What is the InChIKey of (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone?
The InChIKey is ZFXASYAAWXZVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-11-4-2-1-3-10(11)12(15)9-5-7-13(16,17)8-6-9/h1-9,14,16-17H.
What are the key properties of (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone?
(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone has a molecular weight of 232.23 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dihydroxycyclohexa-2,5-dien-1-yl)-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 22467691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).