[(E)-1,2-dihydroxyethenyl] butanoate

C6H10O4 — CID 88981907

IUPAC[(E)-1,2-dihydroxyethenyl] butanoate
SMILESCCCC(=O)O/C(O)=C/O
InChIInChI=1S/C6H10O4/c1-2-3-5(8)10-6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4+
InChIKeyATXUJBDTFJUKIW-GQCTYLIASA-N
MW146.14 g/mol
LogP1.24
Rot. Bonds3

About [(E)-1,2-dihydroxyethenyl] butanoate

[(E)-1,2-dihydroxyethenyl] butanoate (PubChem CID 88981907) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is [(E)-1,2-dihydroxyethenyl] butanoate.

Molecular Properties

Compound Name[(E)-1,2-dihydroxyethenyl] butanoate
PubChem CID88981907
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name[(E)-1,2-dihydroxyethenyl] butanoate
SMILESCCCC(=O)O/C(O)=C/O
InChIInChI=1S/C6H10O4/c1-2-3-5(8)10-6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4+
InChIKeyATXUJBDTFJUKIW-GQCTYLIASA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutanoyl butanedioate
CID 88643975
sodium;butanoyl butanoate;hydride
CID 173362700
CID 173079195
CID 173079195
3-aminopropanoyl butanoate
CID 175598137
[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate
CID 6081699
(2E)-2-(hydroxymethylidene)pentanoic acid
CID 88655621
butanoyl 4-amino-4-oxobutanoate
CID 154449592
butanoyl 2-methylidenebutanoate
CID 170553268
ethyl butanoate;formic acid
CID 160963123
2-methylprop-2-enoyl butanoate
CID 19018301
acetyl butanoate;butan-1-ol;zirconium(3+)
CID 87227894
butanoyl 4-butanoyloxybutanoate
CID 88605153

Frequently Asked Questions

What is the IUPAC name of [(E)-1,2-dihydroxyethenyl] butanoate?
The IUPAC name of [(E)-1,2-dihydroxyethenyl] butanoate (CID 88981907) is [(E)-1,2-dihydroxyethenyl] butanoate.
What is the SMILES notation for [(E)-1,2-dihydroxyethenyl] butanoate?
The canonical SMILES for [(E)-1,2-dihydroxyethenyl] butanoate is CCCC(=O)O/C(O)=C/O.
What is the InChIKey of [(E)-1,2-dihydroxyethenyl] butanoate?
The InChIKey is ATXUJBDTFJUKIW-GQCTYLIASA-N. The full InChI is InChI=1S/C6H10O4/c1-2-3-5(8)10-6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4+.
What are the key properties of [(E)-1,2-dihydroxyethenyl] butanoate?
[(E)-1,2-dihydroxyethenyl] butanoate has a molecular weight of 146.14 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2-dihydroxyethenyl] butanoate is sourced from PubChem (CID 88981907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).