1-propoxybut-2-yne-1,1-diol

C7H12O3 — CID 141179071

IUPAC1-propoxybut-2-yne-1,1-diol
SMILESCC#CC(O)(O)OCCC
InChIInChI=1S/C7H12O3/c1-3-5-7(8,9)10-6-4-2/h8-9H,4,6H2,1-2H3
InChIKeyZYJMOFUWSFVYOW-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.07
Rot. Bonds3

About 1-propoxybut-2-yne-1,1-diol

1-propoxybut-2-yne-1,1-diol (PubChem CID 141179071) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-propoxybut-2-yne-1,1-diol.

Molecular Properties

Compound Name1-propoxybut-2-yne-1,1-diol
PubChem CID141179071
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1-propoxybut-2-yne-1,1-diol
SMILESCC#CC(O)(O)OCCC
InChIInChI=1S/C7H12O3/c1-3-5-7(8,9)10-6-4-2/h8-9H,4,6H2,1-2H3
InChIKeyZYJMOFUWSFVYOW-UHFFFAOYSA-N
XLogP0.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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CID 157063201
ethyl 2-hydroxy-2-propoxypropanoate
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Frequently Asked Questions

What is the IUPAC name of 1-propoxybut-2-yne-1,1-diol?
The IUPAC name of 1-propoxybut-2-yne-1,1-diol (CID 141179071) is 1-propoxybut-2-yne-1,1-diol.
What is the SMILES notation for 1-propoxybut-2-yne-1,1-diol?
The canonical SMILES for 1-propoxybut-2-yne-1,1-diol is CC#CC(O)(O)OCCC.
What is the InChIKey of 1-propoxybut-2-yne-1,1-diol?
The InChIKey is ZYJMOFUWSFVYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-5-7(8,9)10-6-4-2/h8-9H,4,6H2,1-2H3.
What are the key properties of 1-propoxybut-2-yne-1,1-diol?
1-propoxybut-2-yne-1,1-diol has a molecular weight of 144.17 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxybut-2-yne-1,1-diol is sourced from PubChem (CID 141179071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).