3-butylbut-1-yne-1,4-diol

C8H14O2 — CID 167442167

IUPAC3-butylbut-1-yne-1,4-diol
SMILESCCCCC(C#CO)CO
InChIInChI=1S/C8H14O2/c1-2-3-4-8(7-10)5-6-9/h8-10H,2-4,7H2,1H3
InChIKeyOWHOODDWLJSHJS-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.12
Rot. Bonds4

About 3-butylbut-1-yne-1,4-diol

3-butylbut-1-yne-1,4-diol (PubChem CID 167442167) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-butylbut-1-yne-1,4-diol.

Molecular Properties

Compound Name3-butylbut-1-yne-1,4-diol
PubChem CID167442167
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-butylbut-1-yne-1,4-diol
SMILESCCCCC(C#CO)CO
InChIInChI=1S/C8H14O2/c1-2-3-4-8(7-10)5-6-9/h8-10H,2-4,7H2,1H3
InChIKeyOWHOODDWLJSHJS-UHFFFAOYSA-N
XLogP1.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.12
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 3-butylbut-1-yne-1,4-diol?
The IUPAC name of 3-butylbut-1-yne-1,4-diol (CID 167442167) is 3-butylbut-1-yne-1,4-diol.
What is the SMILES notation for 3-butylbut-1-yne-1,4-diol?
The canonical SMILES for 3-butylbut-1-yne-1,4-diol is CCCCC(C#CO)CO.
What is the InChIKey of 3-butylbut-1-yne-1,4-diol?
The InChIKey is OWHOODDWLJSHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-2-3-4-8(7-10)5-6-9/h8-10H,2-4,7H2,1H3.
What are the key properties of 3-butylbut-1-yne-1,4-diol?
3-butylbut-1-yne-1,4-diol has a molecular weight of 142.20 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylbut-1-yne-1,4-diol is sourced from PubChem (CID 167442167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).