1-prop-1-ynoxybut-2-yne-1,4-diol

C7H8O3 — CID 175457291

IUPAC1-prop-1-ynoxybut-2-yne-1,4-diol
SMILESCC#COC(O)C#CCO
InChIInChI=1S/C7H8O3/c1-2-6-10-7(9)4-3-5-8/h7-9H,5H2,1H3
InChIKeyWJCNMYRDPCPMBK-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.70
Rot. Bonds1

About 1-prop-1-ynoxybut-2-yne-1,4-diol

1-prop-1-ynoxybut-2-yne-1,4-diol (PubChem CID 175457291) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1-prop-1-ynoxybut-2-yne-1,4-diol.

Molecular Properties

Compound Name1-prop-1-ynoxybut-2-yne-1,4-diol
PubChem CID175457291
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name1-prop-1-ynoxybut-2-yne-1,4-diol
SMILESCC#COC(O)C#CCO
InChIInChI=1S/C7H8O3/c1-2-6-10-7(9)4-3-5-8/h7-9H,5H2,1H3
InChIKeyWJCNMYRDPCPMBK-UHFFFAOYSA-N
XLogP-0.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.70
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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Frequently Asked Questions

What is the IUPAC name of 1-prop-1-ynoxybut-2-yne-1,4-diol?
The IUPAC name of 1-prop-1-ynoxybut-2-yne-1,4-diol (CID 175457291) is 1-prop-1-ynoxybut-2-yne-1,4-diol.
What is the SMILES notation for 1-prop-1-ynoxybut-2-yne-1,4-diol?
The canonical SMILES for 1-prop-1-ynoxybut-2-yne-1,4-diol is CC#COC(O)C#CCO.
What is the InChIKey of 1-prop-1-ynoxybut-2-yne-1,4-diol?
The InChIKey is WJCNMYRDPCPMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-2-6-10-7(9)4-3-5-8/h7-9H,5H2,1H3.
What are the key properties of 1-prop-1-ynoxybut-2-yne-1,4-diol?
1-prop-1-ynoxybut-2-yne-1,4-diol has a molecular weight of 140.14 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-ynoxybut-2-yne-1,4-diol is sourced from PubChem (CID 175457291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).