5-methylhex-1-yne-3,3-diol

C7H12O2 — CID 178069364

IUPAC5-methylhex-1-yne-3,3-diol
SMILESC#CC(O)(O)CC(C)C
InChIInChI=1S/C7H12O2/c1-4-7(8,9)5-6(2)3/h1,6,8-9H,5H2,2-3H3
InChIKeyLKJCBHTVASJVIH-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.35
Rot. Bonds2

About 5-methylhex-1-yne-3,3-diol

5-methylhex-1-yne-3,3-diol (PubChem CID 178069364) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-methylhex-1-yne-3,3-diol.

Molecular Properties

Compound Name5-methylhex-1-yne-3,3-diol
PubChem CID178069364
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name5-methylhex-1-yne-3,3-diol
SMILESC#CC(O)(O)CC(C)C
InChIInChI=1S/C7H12O2/c1-4-7(8,9)5-6(2)3/h1,6,8-9H,5H2,2-3H3
InChIKeyLKJCBHTVASJVIH-UHFFFAOYSA-N
XLogP0.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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3-ethyl-5-methylhept-1-yn-3-ol
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2-hydroperoxy-4-methylpentan-2-ol
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3-amino-5-methylhexan-3-ol
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Frequently Asked Questions

What is the IUPAC name of 5-methylhex-1-yne-3,3-diol?
The IUPAC name of 5-methylhex-1-yne-3,3-diol (CID 178069364) is 5-methylhex-1-yne-3,3-diol.
What is the SMILES notation for 5-methylhex-1-yne-3,3-diol?
The canonical SMILES for 5-methylhex-1-yne-3,3-diol is C#CC(O)(O)CC(C)C.
What is the InChIKey of 5-methylhex-1-yne-3,3-diol?
The InChIKey is LKJCBHTVASJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(8,9)5-6(2)3/h1,6,8-9H,5H2,2-3H3.
What are the key properties of 5-methylhex-1-yne-3,3-diol?
5-methylhex-1-yne-3,3-diol has a molecular weight of 128.17 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-1-yne-3,3-diol is sourced from PubChem (CID 178069364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).