1-prop-2-enoxybut-1-en-1-ol

C7H12O2 — CID 76598175

IUPAC1-prop-2-enoxybut-1-en-1-ol
SMILESC=CCOC(O)=CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4-5,8H,2-3,6H2,1H3
InChIKeyAHFPMEVVCHVGAH-UHFFFAOYSA-N
MW128.17 g/mol
LogP2.00
Rot. Bonds4

About 1-prop-2-enoxybut-1-en-1-ol

1-prop-2-enoxybut-1-en-1-ol (PubChem CID 76598175) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-prop-2-enoxybut-1-en-1-ol.

Molecular Properties

Compound Name1-prop-2-enoxybut-1-en-1-ol
PubChem CID76598175
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-prop-2-enoxybut-1-en-1-ol
SMILESC=CCOC(O)=CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4-5,8H,2-3,6H2,1H3
InChIKeyAHFPMEVVCHVGAH-UHFFFAOYSA-N
XLogP2.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxybut-1-en-1-ol?
The IUPAC name of 1-prop-2-enoxybut-1-en-1-ol (CID 76598175) is 1-prop-2-enoxybut-1-en-1-ol.
What is the SMILES notation for 1-prop-2-enoxybut-1-en-1-ol?
The canonical SMILES for 1-prop-2-enoxybut-1-en-1-ol is C=CCOC(O)=CCC.
What is the InChIKey of 1-prop-2-enoxybut-1-en-1-ol?
The InChIKey is AHFPMEVVCHVGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 1-prop-2-enoxybut-1-en-1-ol?
1-prop-2-enoxybut-1-en-1-ol has a molecular weight of 128.17 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxybut-1-en-1-ol is sourced from PubChem (CID 76598175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).