4,5-dimethylhept-2-yne-1,4,5-triol

C9H16O3 — CID 130125908

IUPAC4,5-dimethylhept-2-yne-1,4,5-triol
SMILESCCC(C)(O)C(C)(O)C#CCO
InChIInChI=1S/C9H16O3/c1-4-8(2,11)9(3,12)6-5-7-10/h10-12H,4,7H2,1-3H3
InChIKeyQBNXRUVFYOZPNY-UHFFFAOYSA-N
MW172.22 g/mol
LogP-0.11
Rot. Bonds2

About 4,5-dimethylhept-2-yne-1,4,5-triol

4,5-dimethylhept-2-yne-1,4,5-triol (PubChem CID 130125908) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4,5-dimethylhept-2-yne-1,4,5-triol.

Molecular Properties

Compound Name4,5-dimethylhept-2-yne-1,4,5-triol
PubChem CID130125908
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4,5-dimethylhept-2-yne-1,4,5-triol
SMILESCCC(C)(O)C(C)(O)C#CCO
InChIInChI=1S/C9H16O3/c1-4-8(2,11)9(3,12)6-5-7-10/h10-12H,4,7H2,1-3H3
InChIKeyQBNXRUVFYOZPNY-UHFFFAOYSA-N
XLogP-0.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 5-0.11
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 4,5-dimethylhept-2-yne-1,4,5-triol?
The IUPAC name of 4,5-dimethylhept-2-yne-1,4,5-triol (CID 130125908) is 4,5-dimethylhept-2-yne-1,4,5-triol.
What is the SMILES notation for 4,5-dimethylhept-2-yne-1,4,5-triol?
The canonical SMILES for 4,5-dimethylhept-2-yne-1,4,5-triol is CCC(C)(O)C(C)(O)C#CCO.
What is the InChIKey of 4,5-dimethylhept-2-yne-1,4,5-triol?
The InChIKey is QBNXRUVFYOZPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(2,11)9(3,12)6-5-7-10/h10-12H,4,7H2,1-3H3.
What are the key properties of 4,5-dimethylhept-2-yne-1,4,5-triol?
4,5-dimethylhept-2-yne-1,4,5-triol has a molecular weight of 172.22 g/mol, XLogP of -0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylhept-2-yne-1,4,5-triol is sourced from PubChem (CID 130125908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).