(E,2S)-2-methyl-1-phenylpent-3-en-1-one

C12H14O — CID 129364114

IUPAC(E,2S)-2-methyl-1-phenylpent-3-en-1-one
SMILESC/C=C/[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h3-10H,1-2H3/b7-3+/t10-/m0/s1
InChIKeyWYBHTRNEZTWMEH-HTZNOQTFSA-N
MW174.24 g/mol
LogP3.08
Rot. Bonds3

About (E,2S)-2-methyl-1-phenylpent-3-en-1-one

(E,2S)-2-methyl-1-phenylpent-3-en-1-one (PubChem CID 129364114) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (E,2S)-2-methyl-1-phenylpent-3-en-1-one.

Molecular Properties

Compound Name(E,2S)-2-methyl-1-phenylpent-3-en-1-one
PubChem CID129364114
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(E,2S)-2-methyl-1-phenylpent-3-en-1-one
SMILESC/C=C/[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h3-10H,1-2H3/b7-3+/t10-/m0/s1
InChIKeyWYBHTRNEZTWMEH-HTZNOQTFSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-methyl-1-phenylpent-3-en-1-one?
The IUPAC name of (E,2S)-2-methyl-1-phenylpent-3-en-1-one (CID 129364114) is (E,2S)-2-methyl-1-phenylpent-3-en-1-one.
What is the SMILES notation for (E,2S)-2-methyl-1-phenylpent-3-en-1-one?
The canonical SMILES for (E,2S)-2-methyl-1-phenylpent-3-en-1-one is C/C=C/[C@H](C)C(=O)c1ccccc1.
What is the InChIKey of (E,2S)-2-methyl-1-phenylpent-3-en-1-one?
The InChIKey is WYBHTRNEZTWMEH-HTZNOQTFSA-N. The full InChI is InChI=1S/C12H14O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h3-10H,1-2H3/b7-3+/t10-/m0/s1.
What are the key properties of (E,2S)-2-methyl-1-phenylpent-3-en-1-one?
(E,2S)-2-methyl-1-phenylpent-3-en-1-one has a molecular weight of 174.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-methyl-1-phenylpent-3-en-1-one is sourced from PubChem (CID 129364114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).