9-hydroxydodec-7-yn-6-one

C12H20O2 — CID 10965448

IUPAC9-hydroxydodec-7-yn-6-one
SMILESCCCCCC(=O)C#CC(O)CCC
InChIInChI=1S/C12H20O2/c1-3-5-6-8-12(14)10-9-11(13)7-4-2/h11,13H,3-8H2,1-2H3
InChIKeyGDODETKLHGRGKV-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.30
Rot. Bonds6

About 9-hydroxydodec-7-yn-6-one

9-hydroxydodec-7-yn-6-one (PubChem CID 10965448) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 9-hydroxydodec-7-yn-6-one.

Molecular Properties

Compound Name9-hydroxydodec-7-yn-6-one
PubChem CID10965448
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name9-hydroxydodec-7-yn-6-one
SMILESCCCCCC(=O)C#CC(O)CCC
InChIInChI=1S/C12H20O2/c1-3-5-6-8-12(14)10-9-11(13)7-4-2/h11,13H,3-8H2,1-2H3
InChIKeyGDODETKLHGRGKV-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxydec-2-ynoic acid
CID 86013126
(4R)-4-hydroxyheptadec-2-ynoic acid
CID 129385754
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
1-trimethylsilylundec-1-yn-3-one
CID 14798469
henicosanoyl cyanide
CID 54273514
dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one
CID 162497196
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;hexanedioic acid
CID 160695318
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984

Frequently Asked Questions

What is the IUPAC name of 9-hydroxydodec-7-yn-6-one?
The IUPAC name of 9-hydroxydodec-7-yn-6-one (CID 10965448) is 9-hydroxydodec-7-yn-6-one.
What is the SMILES notation for 9-hydroxydodec-7-yn-6-one?
The canonical SMILES for 9-hydroxydodec-7-yn-6-one is CCCCCC(=O)C#CC(O)CCC.
What is the InChIKey of 9-hydroxydodec-7-yn-6-one?
The InChIKey is GDODETKLHGRGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-8-12(14)10-9-11(13)7-4-2/h11,13H,3-8H2,1-2H3.
What are the key properties of 9-hydroxydodec-7-yn-6-one?
9-hydroxydodec-7-yn-6-one has a molecular weight of 196.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxydodec-7-yn-6-one is sourced from PubChem (CID 10965448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).