4-but-3-enoxybutane-1,2-diol

C8H16O3 — CID 171403139

IUPAC4-but-3-enoxybutane-1,2-diol
SMILESC=CCCOCCC(O)CO
InChIInChI=1S/C8H16O3/c1-2-3-5-11-6-4-8(10)7-9/h2,8-10H,1,3-7H2
InChIKeyKYPPUSUGFBRZIH-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.32
Rot. Bonds7

About 4-but-3-enoxybutane-1,2-diol

4-but-3-enoxybutane-1,2-diol (PubChem CID 171403139) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 4-but-3-enoxybutane-1,2-diol.

Molecular Properties

Compound Name4-but-3-enoxybutane-1,2-diol
PubChem CID171403139
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name4-but-3-enoxybutane-1,2-diol
SMILESC=CCCOCCC(O)CO
InChIInChI=1S/C8H16O3/c1-2-3-5-11-6-4-8(10)7-9/h2,8-10H,1,3-7H2
InChIKeyKYPPUSUGFBRZIH-UHFFFAOYSA-N
XLogP0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxybutane-1,2-diol?
The IUPAC name of 4-but-3-enoxybutane-1,2-diol (CID 171403139) is 4-but-3-enoxybutane-1,2-diol.
What is the SMILES notation for 4-but-3-enoxybutane-1,2-diol?
The canonical SMILES for 4-but-3-enoxybutane-1,2-diol is C=CCCOCCC(O)CO.
What is the InChIKey of 4-but-3-enoxybutane-1,2-diol?
The InChIKey is KYPPUSUGFBRZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-2-3-5-11-6-4-8(10)7-9/h2,8-10H,1,3-7H2.
What are the key properties of 4-but-3-enoxybutane-1,2-diol?
4-but-3-enoxybutane-1,2-diol has a molecular weight of 160.21 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxybutane-1,2-diol is sourced from PubChem (CID 171403139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).