2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one

C12H12O2 — CID 101044559

IUPAC2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one
SMILESC=C=CC(C)(O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-9-12(2,14)11(13)10-7-5-4-6-8-10/h4-9,14H,1H2,2H3
InChIKeyJNSZFJCBORBBGR-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.96
Rot. Bonds3

About 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one

2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one (PubChem CID 101044559) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one
PubChem CID101044559
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one
SMILESC=C=CC(C)(O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-9-12(2,14)11(13)10-7-5-4-6-8-10/h4-9,14H,1H2,2H3
InChIKeyJNSZFJCBORBBGR-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one (CID 101044559) is 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one is C=C=CC(C)(O)C(=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one?
The InChIKey is JNSZFJCBORBBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-9-12(2,14)11(13)10-7-5-4-6-8-10/h4-9,14H,1H2,2H3.
What are the key properties of 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one?
2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-phenylpenta-3,4-dien-1-one is sourced from PubChem (CID 101044559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).