1-hydroxyethenyl (E)-but-2-enoate

C6H8O3 — CID 141389203

IUPAC1-hydroxyethenyl (E)-but-2-enoate
SMILESC=C(O)OC(=O)/C=C/C
InChIInChI=1S/C6H8O3/c1-3-4-6(8)9-5(2)7/h3-4,7H,2H2,1H3/b4-3+
InChIKeyKOIAMJRPOCZHKE-ONEGZZNKSA-N
MW128.13 g/mol
LogP1.13
Rot. Bonds2

About 1-hydroxyethenyl (E)-but-2-enoate

1-hydroxyethenyl (E)-but-2-enoate (PubChem CID 141389203) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-hydroxyethenyl (E)-but-2-enoate.

Molecular Properties

Compound Name1-hydroxyethenyl (E)-but-2-enoate
PubChem CID141389203
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name1-hydroxyethenyl (E)-but-2-enoate
SMILESC=C(O)OC(=O)/C=C/C
InChIInChI=1S/C6H8O3/c1-3-4-6(8)9-5(2)7/h3-4,7H,2H2,1H3/b4-3+
InChIKeyKOIAMJRPOCZHKE-ONEGZZNKSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylethenyl but-2-enoate
CID 68623165
[(E)-but-2-enoyl] benzoate
CID 87397529
[(E)-but-2-enoyl] 3-oxobutanoate
CID 87605905
methyl but-2-enoate;hydrochloride
CID 174681562
(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium
CID 54042919
[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
CID 173248940
but-2-enoyl pentanoate
CID 57274282
(E)-but-2-enoic acid
CID 637090
carboxy (2E,4E)-hexa-2,4-dienoate;cerium
CID 175593072
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
hepta-2,5-dien-4-one
CID 54179619

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethenyl (E)-but-2-enoate?
The IUPAC name of 1-hydroxyethenyl (E)-but-2-enoate (CID 141389203) is 1-hydroxyethenyl (E)-but-2-enoate.
What is the SMILES notation for 1-hydroxyethenyl (E)-but-2-enoate?
The canonical SMILES for 1-hydroxyethenyl (E)-but-2-enoate is C=C(O)OC(=O)/C=C/C.
What is the InChIKey of 1-hydroxyethenyl (E)-but-2-enoate?
The InChIKey is KOIAMJRPOCZHKE-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-4-6(8)9-5(2)7/h3-4,7H,2H2,1H3/b4-3+.
What are the key properties of 1-hydroxyethenyl (E)-but-2-enoate?
1-hydroxyethenyl (E)-but-2-enoate has a molecular weight of 128.13 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethenyl (E)-but-2-enoate is sourced from PubChem (CID 141389203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).