(E)-4-hydroxy-2-methoxybut-2-enal

C5H8O3 — CID 169489124

IUPAC(E)-4-hydroxy-2-methoxybut-2-enal
SMILESCO/C(C=O)=C/CO
InChIInChI=1S/C5H8O3/c1-8-5(4-7)2-3-6/h2,4,6H,3H2,1H3/b5-2+
InChIKeyYDCBROIIUTXRNK-GORDUTHDSA-N
MW116.12 g/mol
LogP-0.29
Rot. Bonds3

About (E)-4-hydroxy-2-methoxybut-2-enal

(E)-4-hydroxy-2-methoxybut-2-enal (PubChem CID 169489124) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is (E)-4-hydroxy-2-methoxybut-2-enal.

Molecular Properties

Compound Name(E)-4-hydroxy-2-methoxybut-2-enal
PubChem CID169489124
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name(E)-4-hydroxy-2-methoxybut-2-enal
SMILESCO/C(C=O)=C/CO
InChIInChI=1S/C5H8O3/c1-8-5(4-7)2-3-6/h2,4,6H,3H2,1H3/b5-2+
InChIKeyYDCBROIIUTXRNK-GORDUTHDSA-N
XLogP-0.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-2-methoxyprop-2-enal
CID 29417541
(Z)-3-(dimethylamino)-2-methoxyprop-2-enal
CID 13018403
(E)-2-methoxy-4-methylpent-2-enal
CID 123990097
2,4-dihydroxybut-2-enal
CID 59881068
N-(2-methoxyethyl)-2-oxoacetamide
CID 21031057
2-methoxy-3-tributylstannylprop-2-enal
CID 173254861
methyl (E)-6-hydroxy-4-methylhex-4-enoate
CID 5362872
(Z)-2,3-dimethoxybut-2-enedial
CID 89174688
N-ethoxy-2-oxoacetamide
CID 19818586
(E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal
CID 10824679
(4-amino-2-methoxy-4-oxobut-2-enylidene)azanium
CID 163489386
(E)-5-hydroxy-3-methylpent-3-enal
CID 88818950

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-2-methoxybut-2-enal?
The IUPAC name of (E)-4-hydroxy-2-methoxybut-2-enal (CID 169489124) is (E)-4-hydroxy-2-methoxybut-2-enal.
What is the SMILES notation for (E)-4-hydroxy-2-methoxybut-2-enal?
The canonical SMILES for (E)-4-hydroxy-2-methoxybut-2-enal is CO/C(C=O)=C/CO.
What is the InChIKey of (E)-4-hydroxy-2-methoxybut-2-enal?
The InChIKey is YDCBROIIUTXRNK-GORDUTHDSA-N. The full InChI is InChI=1S/C5H8O3/c1-8-5(4-7)2-3-6/h2,4,6H,3H2,1H3/b5-2+.
What are the key properties of (E)-4-hydroxy-2-methoxybut-2-enal?
(E)-4-hydroxy-2-methoxybut-2-enal has a molecular weight of 116.12 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-2-methoxybut-2-enal is sourced from PubChem (CID 169489124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).