cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone

C13H12O4 — CID 177025968

IUPACcyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone
SMILESO=C(c1c(O)cc(O)cc1O)C1C=CC=CC1
InChIInChI=1S/C13H12O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-4,6-8,14-16H,5H2
InChIKeyXQKFMXRRBCTZFF-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.12
Rot. Bonds2

About cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone

cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone (PubChem CID 177025968) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone
PubChem CID177025968
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namecyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone
SMILESO=C(c1c(O)cc(O)cc1O)C1C=CC=CC1
InChIInChI=1S/C13H12O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-4,6-8,14-16H,5H2
InChIKeyXQKFMXRRBCTZFF-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone?
The IUPAC name of cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone (CID 177025968) is cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone.
What is the SMILES notation for cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone?
The canonical SMILES for cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone is O=C(c1c(O)cc(O)cc1O)C1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone?
The InChIKey is XQKFMXRRBCTZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-4,6-8,14-16H,5H2.
What are the key properties of cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone?
cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone has a molecular weight of 232.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-yl-(2,4,6-trihydroxyphenyl)methanone is sourced from PubChem (CID 177025968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).