5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one

C14H14O4 — CID 174493459

IUPAC5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one
SMILESO=C1CC(O)(O)C=CC1=C(O)Cc1ccccc1
InChIInChI=1S/C14H14O4/c15-12(8-10-4-2-1-3-5-10)11-6-7-14(17,18)9-13(11)16/h1-7,15,17-18H,8-9H2
InChIKeyWQROMVXWGDHDOO-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.25
Rot. Bonds2

About 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one

5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one (PubChem CID 174493459) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one.

Molecular Properties

Compound Name5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one
PubChem CID174493459
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one
SMILESO=C1CC(O)(O)C=CC1=C(O)Cc1ccccc1
InChIInChI=1S/C14H14O4/c15-12(8-10-4-2-1-3-5-10)11-6-7-14(17,18)9-13(11)16/h1-7,15,17-18H,8-9H2
InChIKeyWQROMVXWGDHDOO-UHFFFAOYSA-N
XLogP1.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one?
The IUPAC name of 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one (CID 174493459) is 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one.
What is the SMILES notation for 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one?
The canonical SMILES for 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one is O=C1CC(O)(O)C=CC1=C(O)Cc1ccccc1.
What is the InChIKey of 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one?
The InChIKey is WQROMVXWGDHDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-12(8-10-4-2-1-3-5-10)11-6-7-14(17,18)9-13(11)16/h1-7,15,17-18H,8-9H2.
What are the key properties of 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one?
5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one has a molecular weight of 246.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-2-(1-hydroxy-2-phenylethylidene)cyclohex-3-en-1-one is sourced from PubChem (CID 174493459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).