(3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one

C15H16O — CID 170405645

IUPAC(3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one
SMILESC=C=C(C=C)c1cccc([C@H](C)C(C)=O)c1
InChIInChI=1S/C15H16O/c1-5-13(6-2)15-9-7-8-14(10-15)11(3)12(4)16/h5,7-11H,1-2H2,3-4H3/t11-/m1/s1
InChIKeyPVERIZSQZUSKHV-LLVKDONJSA-N
MW212.29 g/mol
LogP3.73
Rot. Bonds4

About (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one

(3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one (PubChem CID 170405645) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one
PubChem CID170405645
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one
SMILESC=C=C(C=C)c1cccc([C@H](C)C(C)=O)c1
InChIInChI=1S/C15H16O/c1-5-13(6-2)15-9-7-8-14(10-15)11(3)12(4)16/h5,7-11H,1-2H2,3-4H3/t11-/m1/s1
InChIKeyPVERIZSQZUSKHV-LLVKDONJSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-iodophenyl)butan-2-one
CID 72942997
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-[3-(benzenecarboximidoyl)phenyl]propanoic acid
CID 146789544
2-(3-prop-2-enoyloxyphenyl)propanoic acid
CID 142749581
methyl (2R)-2-[3-[(E)-but-2-en-2-yl]phenyl]propanoate
CID 125466881
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
2-[3-[(E)-pent-2-en-3-yl]phenyl]propanoic acid
CID 59987712
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one?
The IUPAC name of (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one (CID 170405645) is (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one?
The canonical SMILES for (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one is C=C=C(C=C)c1cccc([C@H](C)C(C)=O)c1.
What is the InChIKey of (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one?
The InChIKey is PVERIZSQZUSKHV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16O/c1-5-13(6-2)15-9-7-8-14(10-15)11(3)12(4)16/h5,7-11H,1-2H2,3-4H3/t11-/m1/s1.
What are the key properties of (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one?
(3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one has a molecular weight of 212.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one is sourced from PubChem (CID 170405645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).