(E)-2-hydroxy-5-oxohex-3-enal

C6H8O3 — CID 45085286

IUPAC(E)-2-hydroxy-5-oxohex-3-enal
SMILESCC(=O)/C=C/C(O)C=O
InChIInChI=1S/C6H8O3/c1-5(8)2-3-6(9)4-7/h2-4,6,9H,1H3/b3-2+
InChIKeyAEWAJJBQFQHEAB-NSCUHMNNSA-N
MW128.13 g/mol
LogP-0.31
Rot. Bonds3

About (E)-2-hydroxy-5-oxohex-3-enal

(E)-2-hydroxy-5-oxohex-3-enal (PubChem CID 45085286) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (E)-2-hydroxy-5-oxohex-3-enal.

Molecular Properties

Compound Name(E)-2-hydroxy-5-oxohex-3-enal
PubChem CID45085286
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(E)-2-hydroxy-5-oxohex-3-enal
SMILESCC(=O)/C=C/C(O)C=O
InChIInChI=1S/C6H8O3/c1-5(8)2-3-6(9)4-7/h2-4,6,9H,1H3/b3-2+
InChIKeyAEWAJJBQFQHEAB-NSCUHMNNSA-N
XLogP-0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
5-hydroxyhept-3-en-2-one
CID 74046190
(E)-hex-3-ene-2,5-dione
CID 5363639
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(E)-5,5-difluoropent-3-en-2-one;ethane
CID 177000471
(E)-5-ethylhept-3-en-2-one
CID 5463478
5,5-bis(methylsulfanyl)pent-3-en-2-one
CID 171152365
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796
(E,5S)-5-(diethylamino)hex-3-en-2-one
CID 177230850
(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
(1-acetyloxy-4-oxopent-2-enyl) acetate
CID 173409185

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-5-oxohex-3-enal?
The IUPAC name of (E)-2-hydroxy-5-oxohex-3-enal (CID 45085286) is (E)-2-hydroxy-5-oxohex-3-enal.
What is the SMILES notation for (E)-2-hydroxy-5-oxohex-3-enal?
The canonical SMILES for (E)-2-hydroxy-5-oxohex-3-enal is CC(=O)/C=C/C(O)C=O.
What is the InChIKey of (E)-2-hydroxy-5-oxohex-3-enal?
The InChIKey is AEWAJJBQFQHEAB-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(8)2-3-6(9)4-7/h2-4,6,9H,1H3/b3-2+.
What are the key properties of (E)-2-hydroxy-5-oxohex-3-enal?
(E)-2-hydroxy-5-oxohex-3-enal has a molecular weight of 128.13 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-5-oxohex-3-enal is sourced from PubChem (CID 45085286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).