1-phenylhept-6-yn-3-ol

C13H16O — CID 63657298

IUPAC1-phenylhept-6-yn-3-ol
SMILESC#CCCC(O)CCc1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h1,4-8,13-14H,3,9-11H2
InChIKeyMSSIWKKKXCAYPA-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.39
Rot. Bonds5

About 1-phenylhept-6-yn-3-ol

1-phenylhept-6-yn-3-ol (PubChem CID 63657298) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-phenylhept-6-yn-3-ol.

Molecular Properties

Compound Name1-phenylhept-6-yn-3-ol
PubChem CID63657298
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-phenylhept-6-yn-3-ol
SMILESC#CCCC(O)CCc1ccccc1
InChIInChI=1S/C13H16O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h1,4-8,13-14H,3,9-11H2
InChIKeyMSSIWKKKXCAYPA-UHFFFAOYSA-N
XLogP2.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.39
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

1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(4R)-4-hydroxy-6-phenylhexanenitrile
CID 15648925
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
1-phenylheptan-3-ol
CID 10420110
1-phenoxyhept-6-yn-3-ol
CID 63657279
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
(3R)-1-phenyl-5-trimethylsilylpentan-3-ol
CID 11601130
1-(furan-2-yl)hept-6-yn-3-ol
CID 105098567
1-(4-methoxyphenyl)oct-7-yn-3-ol
CID 115831828
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
1,1,1-trifluoro-5-phenylpentan-3-ol
CID 61392717

Frequently Asked Questions

What is the IUPAC name of 1-phenylhept-6-yn-3-ol?
The IUPAC name of 1-phenylhept-6-yn-3-ol (CID 63657298) is 1-phenylhept-6-yn-3-ol.
What is the SMILES notation for 1-phenylhept-6-yn-3-ol?
The canonical SMILES for 1-phenylhept-6-yn-3-ol is C#CCCC(O)CCc1ccccc1.
What is the InChIKey of 1-phenylhept-6-yn-3-ol?
The InChIKey is MSSIWKKKXCAYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12/h1,4-8,13-14H,3,9-11H2.
What are the key properties of 1-phenylhept-6-yn-3-ol?
1-phenylhept-6-yn-3-ol has a molecular weight of 188.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhept-6-yn-3-ol is sourced from PubChem (CID 63657298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).