7,9-dimethyldec-5-yne-1,7,9-triol

C12H22O3 — CID 53362879

IUPAC7,9-dimethyldec-5-yne-1,7,9-triol
SMILESCC(C)(O)CC(C)(O)C#CCCCCO
InChIInChI=1S/C12H22O3/c1-11(2,14)10-12(3,15)8-6-4-5-7-9-13/h13-15H,4-5,7,9-10H2,1-3H3
InChIKeyXIRXCFWSHHDRGT-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.06
Rot. Bonds5

About 7,9-dimethyldec-5-yne-1,7,9-triol

7,9-dimethyldec-5-yne-1,7,9-triol (PubChem CID 53362879) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 7,9-dimethyldec-5-yne-1,7,9-triol.

Molecular Properties

Compound Name7,9-dimethyldec-5-yne-1,7,9-triol
PubChem CID53362879
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name7,9-dimethyldec-5-yne-1,7,9-triol
SMILESCC(C)(O)CC(C)(O)C#CCCCCO
InChIInChI=1S/C12H22O3/c1-11(2,14)10-12(3,15)8-6-4-5-7-9-13/h13-15H,4-5,7,9-10H2,1-3H3
InChIKeyXIRXCFWSHHDRGT-UHFFFAOYSA-N
XLogP1.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyldec-5-yne-1,7,9-triol?
The IUPAC name of 7,9-dimethyldec-5-yne-1,7,9-triol (CID 53362879) is 7,9-dimethyldec-5-yne-1,7,9-triol.
What is the SMILES notation for 7,9-dimethyldec-5-yne-1,7,9-triol?
The canonical SMILES for 7,9-dimethyldec-5-yne-1,7,9-triol is CC(C)(O)CC(C)(O)C#CCCCCO.
What is the InChIKey of 7,9-dimethyldec-5-yne-1,7,9-triol?
The InChIKey is XIRXCFWSHHDRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,14)10-12(3,15)8-6-4-5-7-9-13/h13-15H,4-5,7,9-10H2,1-3H3.
What are the key properties of 7,9-dimethyldec-5-yne-1,7,9-triol?
7,9-dimethyldec-5-yne-1,7,9-triol has a molecular weight of 214.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyldec-5-yne-1,7,9-triol is sourced from PubChem (CID 53362879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).