(4S)-4-methyl-6-phenylhex-5-yn-2-one

C13H14O — CID 138979864

IUPAC(4S)-4-methyl-6-phenylhex-5-yn-2-one
SMILESCC(=O)C[C@H](C)C#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-11(10-12(2)14)8-9-13-6-4-3-5-7-13/h3-7,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyBQEQZQSCWNHPCD-LLVKDONJSA-N
MW186.25 g/mol
LogP2.65
Rot. Bonds2

About (4S)-4-methyl-6-phenylhex-5-yn-2-one

(4S)-4-methyl-6-phenylhex-5-yn-2-one (PubChem CID 138979864) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (4S)-4-methyl-6-phenylhex-5-yn-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-6-phenylhex-5-yn-2-one
PubChem CID138979864
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(4S)-4-methyl-6-phenylhex-5-yn-2-one
SMILESCC(=O)C[C@H](C)C#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-11(10-12(2)14)8-9-13-6-4-3-5-7-13/h3-7,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyBQEQZQSCWNHPCD-LLVKDONJSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.65
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

(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
3-amino-5-phenylpent-4-ynoic acid
CID 22602696
4-phenylbut-3-yn-2-yl 2-chloroacetate
CID 11322025
N-(1,3-diphenylprop-2-ynyl)-3-methylbutanamide
CID 86086708
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
N-methyl-3,5-diphenylpent-4-ynamide
CID 135041577
1-phenylhex-1-yn-3-yl acetate
CID 3718718
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-6-phenylhex-5-yn-2-one?
The IUPAC name of (4S)-4-methyl-6-phenylhex-5-yn-2-one (CID 138979864) is (4S)-4-methyl-6-phenylhex-5-yn-2-one.
What is the SMILES notation for (4S)-4-methyl-6-phenylhex-5-yn-2-one?
The canonical SMILES for (4S)-4-methyl-6-phenylhex-5-yn-2-one is CC(=O)C[C@H](C)C#Cc1ccccc1.
What is the InChIKey of (4S)-4-methyl-6-phenylhex-5-yn-2-one?
The InChIKey is BQEQZQSCWNHPCD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14O/c1-11(10-12(2)14)8-9-13-6-4-3-5-7-13/h3-7,11H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (4S)-4-methyl-6-phenylhex-5-yn-2-one?
(4S)-4-methyl-6-phenylhex-5-yn-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-6-phenylhex-5-yn-2-one is sourced from PubChem (CID 138979864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).