4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione

C14H10O4 — CID 54212255

IUPAC4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(C=Cc2cc(O)cc(O)c2)=CC1=O
InChIInChI=1S/C14H10O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-16H
InChIKeyPWSWEBOEALKFNG-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.75
Rot. Bonds2

About 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione

4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 54212255) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID54212255
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(C=Cc2cc(O)cc(O)c2)=CC1=O
InChIInChI=1S/C14H10O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-16H
InChIKeyPWSWEBOEALKFNG-UHFFFAOYSA-N
XLogP1.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 103993
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CID 442700

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione (CID 54212255) is 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione is O=C1C=CC(C=Cc2cc(O)cc(O)c2)=CC1=O.
What is the InChIKey of 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is PWSWEBOEALKFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-16H.
What are the key properties of 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 242.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dihydroxyphenyl)ethenyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 54212255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).