5-methylhex-1-yn-1-ol;pent-1-yn-1-ol

C12H20O2 — CID 174684185

IUPAC5-methylhex-1-yn-1-ol;pent-1-yn-1-ol
SMILESCC(C)CCC#CO.CCCC#CO
InChIInChI=1S/C7H12O.C5H8O/c1-7(2)5-3-4-6-8;1-2-3-4-5-6/h7-8H,3,5H2,1-2H3;6H,2-3H2,1H3
InChIKeyCUKXRRGGANOPML-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.88
Rot. Bonds3

About 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol

5-methylhex-1-yn-1-ol;pent-1-yn-1-ol (PubChem CID 174684185) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol.

Molecular Properties

Compound Name5-methylhex-1-yn-1-ol;pent-1-yn-1-ol
PubChem CID174684185
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-methylhex-1-yn-1-ol;pent-1-yn-1-ol
SMILESCC(C)CCC#CO.CCCC#CO
InChIInChI=1S/C7H12O.C5H8O/c1-7(2)5-3-4-6-8;1-2-3-4-5-6/h7-8H,3,5H2,1-2H3;6H,2-3H2,1H3
InChIKeyCUKXRRGGANOPML-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol?
The IUPAC name of 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol (CID 174684185) is 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol.
What is the SMILES notation for 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol?
The canonical SMILES for 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol is CC(C)CCC#CO.CCCC#CO.
What is the InChIKey of 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol?
The InChIKey is CUKXRRGGANOPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C5H8O/c1-7(2)5-3-4-6-8;1-2-3-4-5-6/h7-8H,3,5H2,1-2H3;6H,2-3H2,1H3.
What are the key properties of 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol?
5-methylhex-1-yn-1-ol;pent-1-yn-1-ol has a molecular weight of 196.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-1-yn-1-ol;pent-1-yn-1-ol is sourced from PubChem (CID 174684185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).