3-methylpent-1-yne-1,3,5-triol

C6H10O3 — CID 142655442

IUPAC3-methylpent-1-yne-1,3,5-triol
SMILESCC(O)(C#CO)CCO
InChIInChI=1S/C6H10O3/c1-6(9,2-4-7)3-5-8/h7-9H,2,4H2,1H3
InChIKeyIWMIPZRMCBQQKG-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.55
Rot. Bonds2

About 3-methylpent-1-yne-1,3,5-triol

3-methylpent-1-yne-1,3,5-triol (PubChem CID 142655442) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3-methylpent-1-yne-1,3,5-triol.

Molecular Properties

Compound Name3-methylpent-1-yne-1,3,5-triol
PubChem CID142655442
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3-methylpent-1-yne-1,3,5-triol
SMILESCC(O)(C#CO)CCO
InChIInChI=1S/C6H10O3/c1-6(9,2-4-7)3-5-8/h7-9H,2,4H2,1H3
InChIKeyIWMIPZRMCBQQKG-UHFFFAOYSA-N
XLogP-0.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-methylpent-1-yne-1,3,5-triol?
The IUPAC name of 3-methylpent-1-yne-1,3,5-triol (CID 142655442) is 3-methylpent-1-yne-1,3,5-triol.
What is the SMILES notation for 3-methylpent-1-yne-1,3,5-triol?
The canonical SMILES for 3-methylpent-1-yne-1,3,5-triol is CC(O)(C#CO)CCO.
What is the InChIKey of 3-methylpent-1-yne-1,3,5-triol?
The InChIKey is IWMIPZRMCBQQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(9,2-4-7)3-5-8/h7-9H,2,4H2,1H3.
What are the key properties of 3-methylpent-1-yne-1,3,5-triol?
3-methylpent-1-yne-1,3,5-triol has a molecular weight of 130.14 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-yne-1,3,5-triol is sourced from PubChem (CID 142655442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).