(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol

C13H16O — CID 56957625

IUPAC(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol
SMILESC#C[C@@H](C)[C@@H](O)[C@@H](C)c1ccccc1
InChIInChI=1S/C13H16O/c1-4-10(2)13(14)11(3)12-8-6-5-7-9-12/h1,5-11,13-14H,2-3H3/t10-,11+,13-/m1/s1
InChIKeyAEMNKHIZPOHSCL-NTZNESFSSA-N
MW188.27 g/mol
LogP2.42
Rot. Bonds3

About (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol

(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol (PubChem CID 56957625) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol.

Molecular Properties

Compound Name(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol
PubChem CID56957625
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol
SMILESC#C[C@@H](C)[C@@H](O)[C@@H](C)c1ccccc1
InChIInChI=1S/C13H16O/c1-4-10(2)13(14)11(3)12-8-6-5-7-9-12/h1,5-11,13-14H,2-3H3/t10-,11+,13-/m1/s1
InChIKeyAEMNKHIZPOHSCL-NTZNESFSSA-N
XLogP2.42
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 ≤ 52.42
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

4-methyl-3-phenylhex-5-yn-2-one
CID 14713493
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
(1S)-1-amino-2-phenylpropan-1-ol
CID 130442875
2-fluoro-3-hydroxy-4-phenylpentanoic acid
CID 79366366
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide
CID 143352483
(1S)-1-phenylethanol
CID 157125626
(1R,2R)-1-(4-fluorophenyl)-2-phenylpropan-1-ol
CID 134955278
(1S,2R)-1-(methylamino)-2-phenylpropan-1-ol
CID 173329938
3-methylhex-4-yn-2-ylbenzene
CID 83936546
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
methane;[(2S)-3-methylbutan-2-yl]benzene;[(2R)-3-methylbutan-2-yl]benzene
CID 162029093

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol?
The IUPAC name of (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol (CID 56957625) is (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol.
What is the SMILES notation for (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol?
The canonical SMILES for (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol is C#C[C@@H](C)[C@@H](O)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol?
The InChIKey is AEMNKHIZPOHSCL-NTZNESFSSA-N. The full InChI is InChI=1S/C13H16O/c1-4-10(2)13(14)11(3)12-8-6-5-7-9-12/h1,5-11,13-14H,2-3H3/t10-,11+,13-/m1/s1.
What are the key properties of (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol?
(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol has a molecular weight of 188.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol is sourced from PubChem (CID 56957625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).