hex-3-yne-2,5-diol

C6H10O2 — CID 18198

IUPAChex-3-yne-2,5-diol
SMILESCC(O)C#CC(C)O
InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3
InChIKeyKDOWHHULNTXTNS-UHFFFAOYSA-N
MW114.14 g/mol
LogP-0.25
Rot. Bonds

About hex-3-yne-2,5-diol

hex-3-yne-2,5-diol (PubChem CID 18198) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is hex-3-yne-2,5-diol.

Molecular Properties

Compound Namehex-3-yne-2,5-diol
PubChem CID18198
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Namehex-3-yne-2,5-diol
SMILESCC(O)C#CC(C)O
InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3
InChIKeyKDOWHHULNTXTNS-UHFFFAOYSA-N
XLogP-0.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 5-0.25
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 hex-3-yne-2,5-diol?
The IUPAC name of hex-3-yne-2,5-diol (CID 18198) is hex-3-yne-2,5-diol.
What is the SMILES notation for hex-3-yne-2,5-diol?
The canonical SMILES for hex-3-yne-2,5-diol is CC(O)C#CC(C)O.
What is the InChIKey of hex-3-yne-2,5-diol?
The InChIKey is KDOWHHULNTXTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3.
What are the key properties of hex-3-yne-2,5-diol?
hex-3-yne-2,5-diol has a molecular weight of 114.14 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yne-2,5-diol is sourced from PubChem (CID 18198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).