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

C15H14O4 — CID 53428970

IUPAC5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one
SMILESO=C1CC(O)(O)C=CC1=CC=C(O)c1ccccc1
InChIInChI=1S/C15H14O4/c16-13(11-4-2-1-3-5-11)7-6-12-8-9-15(18,19)10-14(12)17/h1-9,16,18-19H,10H2
InChIKeyHQHAQXRBWDECIC-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.72
Rot. Bonds2

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

5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one (PubChem CID 53428970) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one.

Molecular Properties

Compound Name5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one
PubChem CID53428970
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one
SMILESO=C1CC(O)(O)C=CC1=CC=C(O)c1ccccc1
InChIInChI=1S/C15H14O4/c16-13(11-4-2-1-3-5-11)7-6-12-8-9-15(18,19)10-14(12)17/h1-9,16,18-19H,10H2
InChIKeyHQHAQXRBWDECIC-UHFFFAOYSA-N
XLogP1.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.72
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-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one?
The IUPAC name of 5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one (CID 53428970) is 5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one.
What is the SMILES notation for 5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one?
The canonical SMILES for 5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one is O=C1CC(O)(O)C=CC1=CC=C(O)c1ccccc1.
What is the InChIKey of 5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one?
The InChIKey is HQHAQXRBWDECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c16-13(11-4-2-1-3-5-11)7-6-12-8-9-15(18,19)10-14(12)17/h1-9,16,18-19H,10H2.
What are the key properties of 5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one?
5,5-dihydroxy-2-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one has a molecular weight of 258.27 g/mol, XLogP of 1.72, 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-(3-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one is sourced from PubChem (CID 53428970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).