1-hydroxy-2,2-dimethyldec-5-yn-4-one

C12H20O2 — CID 102020461

IUPAC1-hydroxy-2,2-dimethyldec-5-yn-4-one
SMILESCCCCC#CC(=O)CC(C)(C)CO
InChIInChI=1S/C12H20O2/c1-4-5-6-7-8-11(14)9-12(2,3)10-13/h13H,4-6,9-10H2,1-3H3
InChIKeyYSLPIWKCTMLDOK-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.16
Rot. Bonds5

About 1-hydroxy-2,2-dimethyldec-5-yn-4-one

1-hydroxy-2,2-dimethyldec-5-yn-4-one (PubChem CID 102020461) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-hydroxy-2,2-dimethyldec-5-yn-4-one.

Molecular Properties

Compound Name1-hydroxy-2,2-dimethyldec-5-yn-4-one
PubChem CID102020461
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-hydroxy-2,2-dimethyldec-5-yn-4-one
SMILESCCCCC#CC(=O)CC(C)(C)CO
InChIInChI=1S/C12H20O2/c1-4-5-6-7-8-11(14)9-12(2,3)10-13/h13H,4-6,9-10H2,1-3H3
InChIKeyYSLPIWKCTMLDOK-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2-dimethyldec-5-yn-4-one?
The IUPAC name of 1-hydroxy-2,2-dimethyldec-5-yn-4-one (CID 102020461) is 1-hydroxy-2,2-dimethyldec-5-yn-4-one.
What is the SMILES notation for 1-hydroxy-2,2-dimethyldec-5-yn-4-one?
The canonical SMILES for 1-hydroxy-2,2-dimethyldec-5-yn-4-one is CCCCC#CC(=O)CC(C)(C)CO.
What is the InChIKey of 1-hydroxy-2,2-dimethyldec-5-yn-4-one?
The InChIKey is YSLPIWKCTMLDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-7-8-11(14)9-12(2,3)10-13/h13H,4-6,9-10H2,1-3H3.
What are the key properties of 1-hydroxy-2,2-dimethyldec-5-yn-4-one?
1-hydroxy-2,2-dimethyldec-5-yn-4-one has a molecular weight of 196.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2-dimethyldec-5-yn-4-one is sourced from PubChem (CID 102020461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).