4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol

C9H16O4 — CID 170848792

IUPAC4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol
SMILESCCOC(OCC#CCO)C(C)O
InChIInChI=1S/C9H16O4/c1-3-12-9(8(2)11)13-7-5-4-6-10/h8-11H,3,6-7H2,1-2H3
InChIKeyAXGGSADNFSCHQQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.26
Rot. Bonds5

About 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol

4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol (PubChem CID 170848792) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol.

Molecular Properties

Compound Name4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol
PubChem CID170848792
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol
SMILESCCOC(OCC#CCO)C(C)O
InChIInChI=1S/C9H16O4/c1-3-12-9(8(2)11)13-7-5-4-6-10/h8-11H,3,6-7H2,1-2H3
InChIKeyAXGGSADNFSCHQQ-UHFFFAOYSA-N
XLogP-0.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol?
The IUPAC name of 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol (CID 170848792) is 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol.
What is the SMILES notation for 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol?
The canonical SMILES for 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol is CCOC(OCC#CCO)C(C)O.
What is the InChIKey of 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol?
The InChIKey is AXGGSADNFSCHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-12-9(8(2)11)13-7-5-4-6-10/h8-11H,3,6-7H2,1-2H3.
What are the key properties of 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol?
4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol has a molecular weight of 188.22 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxy-2-hydroxypropoxy)but-2-yn-1-ol is sourced from PubChem (CID 170848792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).