(E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one

C12H14O2 — CID 694949

IUPAC(E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one
SMILESCC(C)(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14O2/c1-12(2,14)11(13)9-8-10-6-4-3-5-7-10/h3-9,14H,1-2H3/b9-8+
InChIKeyZIKGYKMUSIDTHK-CMDGGOBGSA-N
MW190.24 g/mol
LogP2.04
Rot. Bonds3

About (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one

(E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one (PubChem CID 694949) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one
PubChem CID694949
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one
SMILESCC(C)(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14O2/c1-12(2,14)11(13)9-8-10-6-4-3-5-7-10/h3-9,14H,1-2H3/b9-8+
InChIKeyZIKGYKMUSIDTHK-CMDGGOBGSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
The IUPAC name of (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one (CID 694949) is (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one.
What is the SMILES notation for (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
The canonical SMILES for (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one is CC(C)(O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
The InChIKey is ZIKGYKMUSIDTHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(2,14)11(13)9-8-10-6-4-3-5-7-10/h3-9,14H,1-2H3/b9-8+.
What are the key properties of (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
(E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one has a molecular weight of 190.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-methyl-1-phenylpent-1-en-3-one is sourced from PubChem (CID 694949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).