(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol

C13H16O — CID 11665538

IUPAC(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
SMILESC#C[C@@H](O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C13H16O/c1-4-12(14)13(2,3)10-11-8-6-5-7-9-11/h1,5-9,12,14H,10H2,2-3H3/t12-/m1/s1
InChIKeyJFMLDFKVQLDAMH-GFCCVEGCSA-N
MW188.27 g/mol
LogP2.25
Rot. Bonds3

About (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol

(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol (PubChem CID 11665538) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
PubChem CID11665538
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
SMILESC#C[C@@H](O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C13H16O/c1-4-12(14)13(2,3)10-11-8-6-5-7-9-11/h1,5-9,12,14H,10H2,2-3H3/t12-/m1/s1
InChIKeyJFMLDFKVQLDAMH-GFCCVEGCSA-N
XLogP2.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,4-tetramethyl-1-phenylpentan-3-ol
CID 57049291
2,2,4-trimethyl-1,5-diphenylpentan-3-ol
CID 139443987
1-phenylpent-4-yne-2,3-diol
CID 54350652
2,2-dimethylpropylbenzene;methanol
CID 157125736
(2,2-dimethyl-1-phenylpentan-3-yl)benzene
CID 90849457
(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol
CID 10922116
2-(2-chlorophenyl)-1-phenylpropan-2-ol
CID 43810130
[2-methyl-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl]benzene
CID 88755300
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349
(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one
CID 11173014

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol?
The IUPAC name of (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol (CID 11665538) is (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol.
What is the SMILES notation for (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol?
The canonical SMILES for (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol is C#C[C@@H](O)C(C)(C)Cc1ccccc1.
What is the InChIKey of (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol?
The InChIKey is JFMLDFKVQLDAMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O/c1-4-12(14)13(2,3)10-11-8-6-5-7-9-11/h1,5-9,12,14H,10H2,2-3H3/t12-/m1/s1.
What are the key properties of (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol?
(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol has a molecular weight of 188.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol is sourced from PubChem (CID 11665538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).