2-hydroxy-9-phenylmethoxydec-6-yn-5-one

C17H22O3 — CID 11334831

IUPAC2-hydroxy-9-phenylmethoxydec-6-yn-5-one
SMILESCC(O)CCC(=O)C#CCC(C)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-14(18)11-12-17(19)10-6-7-15(2)20-13-16-8-4-3-5-9-16/h3-5,8-9,14-15,18H,7,11-13H2,1-2H3
InChIKeyURTLNCAUEDFVLO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.72
Rot. Bonds7

About 2-hydroxy-9-phenylmethoxydec-6-yn-5-one

2-hydroxy-9-phenylmethoxydec-6-yn-5-one (PubChem CID 11334831) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-hydroxy-9-phenylmethoxydec-6-yn-5-one.

Molecular Properties

Compound Name2-hydroxy-9-phenylmethoxydec-6-yn-5-one
PubChem CID11334831
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-hydroxy-9-phenylmethoxydec-6-yn-5-one
SMILESCC(O)CCC(=O)C#CCC(C)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-14(18)11-12-17(19)10-6-7-15(2)20-13-16-8-4-3-5-9-16/h3-5,8-9,14-15,18H,7,11-13H2,1-2H3
InChIKeyURTLNCAUEDFVLO-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-9-phenylmethoxydec-6-yn-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylidene-9-phenylmethoxydec-6-yn-2-ol
CID 134938207
(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one
CID 71417914
6-methylidene-10-phenylmethoxyundec-7-yn-3-ol
CID 134938208
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
1-bromo-1-phenylmethoxypropan-2-ol
CID 67553340
(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one
CID 11520084
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
benzyl 5-hydroxyhexanoate
CID 86132450
[(2R)-nonadec-4-yn-2-yl]oxymethylbenzene
CID 175428150
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-9-phenylmethoxydec-6-yn-5-one?
The IUPAC name of 2-hydroxy-9-phenylmethoxydec-6-yn-5-one (CID 11334831) is 2-hydroxy-9-phenylmethoxydec-6-yn-5-one.
What is the SMILES notation for 2-hydroxy-9-phenylmethoxydec-6-yn-5-one?
The canonical SMILES for 2-hydroxy-9-phenylmethoxydec-6-yn-5-one is CC(O)CCC(=O)C#CCC(C)OCc1ccccc1.
What is the InChIKey of 2-hydroxy-9-phenylmethoxydec-6-yn-5-one?
The InChIKey is URTLNCAUEDFVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-14(18)11-12-17(19)10-6-7-15(2)20-13-16-8-4-3-5-9-16/h3-5,8-9,14-15,18H,7,11-13H2,1-2H3.
What are the key properties of 2-hydroxy-9-phenylmethoxydec-6-yn-5-one?
2-hydroxy-9-phenylmethoxydec-6-yn-5-one has a molecular weight of 274.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-9-phenylmethoxydec-6-yn-5-one is sourced from PubChem (CID 11334831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).