1-(1-hydroxybut-1-enoxy)but-1-en-1-ol

C8H14O3 — CID 72528745

IUPAC1-(1-hydroxybut-1-enoxy)but-1-en-1-ol
SMILESCCC=C(O)OC(O)=CCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h5-6,9-10H,3-4H2,1-2H3
InChIKeyWERXQRAEDXSNOB-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.62
Rot. Bonds4

About 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol

1-(1-hydroxybut-1-enoxy)but-1-en-1-ol (PubChem CID 72528745) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol.

Molecular Properties

Compound Name1-(1-hydroxybut-1-enoxy)but-1-en-1-ol
PubChem CID72528745
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-(1-hydroxybut-1-enoxy)but-1-en-1-ol
SMILESCCC=C(O)OC(O)=CCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h5-6,9-10H,3-4H2,1-2H3
InChIKeyWERXQRAEDXSNOB-UHFFFAOYSA-N
XLogP2.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol?
The IUPAC name of 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol (CID 72528745) is 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol.
What is the SMILES notation for 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol?
The canonical SMILES for 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol is CCC=C(O)OC(O)=CCC.
What is the InChIKey of 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol?
The InChIKey is WERXQRAEDXSNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h5-6,9-10H,3-4H2,1-2H3.
What are the key properties of 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol?
1-(1-hydroxybut-1-enoxy)but-1-en-1-ol has a molecular weight of 158.20 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybut-1-enoxy)but-1-en-1-ol is sourced from PubChem (CID 72528745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).