1-hydroxy-1-phenylhept-5-yn-2-one

C13H14O2 — CID 22013177

IUPAC1-hydroxy-1-phenylhept-5-yn-2-one
SMILESCC#CCCC(=O)C(O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9,13,15H,5,10H2,1H3
InChIKeySENDUHNIWJAYIB-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.09
Rot. Bonds4

About 1-hydroxy-1-phenylhept-5-yn-2-one

1-hydroxy-1-phenylhept-5-yn-2-one (PubChem CID 22013177) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-hydroxy-1-phenylhept-5-yn-2-one.

Molecular Properties

Compound Name1-hydroxy-1-phenylhept-5-yn-2-one
PubChem CID22013177
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-hydroxy-1-phenylhept-5-yn-2-one
SMILESCC#CCCC(=O)C(O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9,13,15H,5,10H2,1H3
InChIKeySENDUHNIWJAYIB-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-hydroxy-4-oxo-5-phenylpentanoate
CID 102191260
1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
CID 103458038
1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
CID 58128890
[(Z)-1-phenylhex-4-ynylideneamino] acetate
CID 177440442
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
1-phenoxyoct-6-yn-3-one
CID 104803011
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
oct-6-yn-2-ylbenzene
CID 101063649
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-phenylhept-5-yn-2-one?
The IUPAC name of 1-hydroxy-1-phenylhept-5-yn-2-one (CID 22013177) is 1-hydroxy-1-phenylhept-5-yn-2-one.
What is the SMILES notation for 1-hydroxy-1-phenylhept-5-yn-2-one?
The canonical SMILES for 1-hydroxy-1-phenylhept-5-yn-2-one is CC#CCCC(=O)C(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-1-phenylhept-5-yn-2-one?
The InChIKey is SENDUHNIWJAYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9,13,15H,5,10H2,1H3.
What are the key properties of 1-hydroxy-1-phenylhept-5-yn-2-one?
1-hydroxy-1-phenylhept-5-yn-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-phenylhept-5-yn-2-one is sourced from PubChem (CID 22013177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).