1,1-dihydroxy-4-phenylbut-3-en-2-one

C10H10O3 — CID 70013457

IUPAC1,1-dihydroxy-4-phenylbut-3-en-2-one
SMILESO=C(C=Cc1ccccc1)C(O)O
InChIInChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7,10,12-13H
InChIKeySXLCRKRYZKBYNF-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.58
Rot. Bonds3

About 1,1-dihydroxy-4-phenylbut-3-en-2-one

1,1-dihydroxy-4-phenylbut-3-en-2-one (PubChem CID 70013457) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1,1-dihydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1,1-dihydroxy-4-phenylbut-3-en-2-one
PubChem CID70013457
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1,1-dihydroxy-4-phenylbut-3-en-2-one
SMILESO=C(C=Cc1ccccc1)C(O)O
InChIInChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7,10,12-13H
InChIKeySXLCRKRYZKBYNF-UHFFFAOYSA-N
XLogP0.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,1-dihydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of 1,1-dihydroxy-4-phenylbut-3-en-2-one (CID 70013457) is 1,1-dihydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for 1,1-dihydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for 1,1-dihydroxy-4-phenylbut-3-en-2-one is O=C(C=Cc1ccccc1)C(O)O.
What is the InChIKey of 1,1-dihydroxy-4-phenylbut-3-en-2-one?
The InChIKey is SXLCRKRYZKBYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7,10,12-13H.
What are the key properties of 1,1-dihydroxy-4-phenylbut-3-en-2-one?
1,1-dihydroxy-4-phenylbut-3-en-2-one has a molecular weight of 178.19 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 70013457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).