1-[(E)-but-2-enoxy]-3-methoxypropan-2-one

C8H14O3 — CID 107508138

IUPAC1-[(E)-but-2-enoxy]-3-methoxypropan-2-one
SMILESC/C=C/COCC(=O)COC
InChIInChI=1S/C8H14O3/c1-3-4-5-11-7-8(9)6-10-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyKGGPJIVAEHDUBP-ONEGZZNKSA-N
MW158.20 g/mol
LogP0.79
Rot. Bonds6

About 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one

1-[(E)-but-2-enoxy]-3-methoxypropan-2-one (PubChem CID 107508138) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-[(E)-but-2-enoxy]-3-methoxypropan-2-one
PubChem CID107508138
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-[(E)-but-2-enoxy]-3-methoxypropan-2-one
SMILESC/C=C/COCC(=O)COC
InChIInChI=1S/C8H14O3/c1-3-4-5-11-7-8(9)6-10-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyKGGPJIVAEHDUBP-ONEGZZNKSA-N
XLogP0.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
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 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one?
The IUPAC name of 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one (CID 107508138) is 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one.
What is the SMILES notation for 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one?
The canonical SMILES for 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one is C/C=C/COCC(=O)COC.
What is the InChIKey of 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one?
The InChIKey is KGGPJIVAEHDUBP-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-11-7-8(9)6-10-2/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one?
1-[(E)-but-2-enoxy]-3-methoxypropan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoxy]-3-methoxypropan-2-one is sourced from PubChem (CID 107508138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).