12-hydroxydodec-1-yn-3-one

C12H20O2 — CID 100952274

IUPAC12-hydroxydodec-1-yn-3-one
SMILESC#CC(=O)CCCCCCCCCO
InChIInChI=1S/C12H20O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h1,13H,3-11H2
InChIKeyTYOSWGANRIDXGH-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.30
Rot. Bonds9

About 12-hydroxydodec-1-yn-3-one

12-hydroxydodec-1-yn-3-one (PubChem CID 100952274) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 12-hydroxydodec-1-yn-3-one.

Molecular Properties

Compound Name12-hydroxydodec-1-yn-3-one
PubChem CID100952274
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name12-hydroxydodec-1-yn-3-one
SMILESC#CC(=O)CCCCCCCCCO
InChIInChI=1S/C12H20O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h1,13H,3-11H2
InChIKeyTYOSWGANRIDXGH-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
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

non-8-en-1-yn-3-one
CID 86129011
1,11-dihydroxyundecan-6-one
CID 14015246
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
38-hydroxyoctatriacontanoic acid
CID 18981443
6-hydroxyhexanamide
CID 11815390
10-hydroxydecanoic acid
CID 138734563
31-hydroxyhentriacontanoic acid
CID 71339995
18-hydroxyoctadecanamide
CID 54261687
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
21-hydroxyhenicosan-2-one
CID 153324955
30-hydroxytriacontanoate
CID 71768153

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodec-1-yn-3-one?
The IUPAC name of 12-hydroxydodec-1-yn-3-one (CID 100952274) is 12-hydroxydodec-1-yn-3-one.
What is the SMILES notation for 12-hydroxydodec-1-yn-3-one?
The canonical SMILES for 12-hydroxydodec-1-yn-3-one is C#CC(=O)CCCCCCCCCO.
What is the InChIKey of 12-hydroxydodec-1-yn-3-one?
The InChIKey is TYOSWGANRIDXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h1,13H,3-11H2.
What are the key properties of 12-hydroxydodec-1-yn-3-one?
12-hydroxydodec-1-yn-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodec-1-yn-3-one is sourced from PubChem (CID 100952274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).