(3R)-3-methyl-5-phenylpent-4-yn-2-one

C12H12O — CID 158222149

IUPAC(3R)-3-methyl-5-phenylpent-4-yn-2-one
SMILESCC(=O)[C@H](C)C#Cc1ccccc1
InChIInChI=1S/C12H12O/c1-10(11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,1-2H3/t10-/m1/s1
InChIKeyGDJFDXMUEJUWOB-SNVBAGLBSA-N
MW172.23 g/mol
LogP2.26
Rot. Bonds1

About (3R)-3-methyl-5-phenylpent-4-yn-2-one

(3R)-3-methyl-5-phenylpent-4-yn-2-one (PubChem CID 158222149) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (3R)-3-methyl-5-phenylpent-4-yn-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-5-phenylpent-4-yn-2-one
PubChem CID158222149
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(3R)-3-methyl-5-phenylpent-4-yn-2-one
SMILESCC(=O)[C@H](C)C#Cc1ccccc1
InChIInChI=1S/C12H12O/c1-10(11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,1-2H3/t10-/m1/s1
InChIKeyGDJFDXMUEJUWOB-SNVBAGLBSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
CID 69456780
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
CID 102312739
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
4-phenylbut-3-yn-2-yl 2-chloroacetate
CID 11322025
N-(4-phenylbut-3-yn-2-yl)formamide
CID 15188374
1-phenylhex-1-yn-3-yl acetate
CID 3718718

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-phenylpent-4-yn-2-one?
The IUPAC name of (3R)-3-methyl-5-phenylpent-4-yn-2-one (CID 158222149) is (3R)-3-methyl-5-phenylpent-4-yn-2-one.
What is the SMILES notation for (3R)-3-methyl-5-phenylpent-4-yn-2-one?
The canonical SMILES for (3R)-3-methyl-5-phenylpent-4-yn-2-one is CC(=O)[C@H](C)C#Cc1ccccc1.
What is the InChIKey of (3R)-3-methyl-5-phenylpent-4-yn-2-one?
The InChIKey is GDJFDXMUEJUWOB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12O/c1-10(11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-methyl-5-phenylpent-4-yn-2-one?
(3R)-3-methyl-5-phenylpent-4-yn-2-one has a molecular weight of 172.23 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-phenylpent-4-yn-2-one is sourced from PubChem (CID 158222149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).