(Z)-5-oxohex-3-enoic acid

C6H8O3 — CID 14088633

IUPAC(Z)-5-oxohex-3-enoic acid
SMILESCC(=O)/C=C\CC(=O)O
InChIInChI=1S/C6H8O3/c1-5(7)3-2-4-6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-
InChIKeyJILYFEZVVJXRHV-IHWYPQMZSA-N
MW128.13 g/mol
LogP0.61
Rot. Bonds3

About (Z)-5-oxohex-3-enoic acid

(Z)-5-oxohex-3-enoic acid (PubChem CID 14088633) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (Z)-5-oxohex-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-oxohex-3-enoic acid
PubChem CID14088633
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(Z)-5-oxohex-3-enoic acid
SMILESCC(=O)/C=C\CC(=O)O
InChIInChI=1S/C6H8O3/c1-5(7)3-2-4-6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-
InChIKeyJILYFEZVVJXRHV-IHWYPQMZSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pent-2-enedioic acid
CID 87399612
cyclohexane;(E)-pent-2-enedioic acid
CID 174977639
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
6-acetyloxyhexa-3,5-dienoic acid
CID 173426728
ethyl (E)-5-oxohex-3-enoate
CID 15568425
(E)-6-amino-5,6-dioxohex-3-enoic acid
CID 90783659
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
(E)-hex-3-ene-2,5-dione
CID 5363639
(E)-6-methylhept-3-en-2-one
CID 5462986
[(E)-4-oxopent-2-enyl]azanide;bis(rubidium(1+))
CID 156642113
(3E,11E)-tetradeca-3,11-diene-2,13-dione
CID 24974321
(5E)-8-methyl-4-oxonona-5,8-dienoic acid
CID 176556738

Frequently Asked Questions

What is the IUPAC name of (Z)-5-oxohex-3-enoic acid?
The IUPAC name of (Z)-5-oxohex-3-enoic acid (CID 14088633) is (Z)-5-oxohex-3-enoic acid.
What is the SMILES notation for (Z)-5-oxohex-3-enoic acid?
The canonical SMILES for (Z)-5-oxohex-3-enoic acid is CC(=O)/C=C\CC(=O)O.
What is the InChIKey of (Z)-5-oxohex-3-enoic acid?
The InChIKey is JILYFEZVVJXRHV-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(7)3-2-4-6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-.
What are the key properties of (Z)-5-oxohex-3-enoic acid?
(Z)-5-oxohex-3-enoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-oxohex-3-enoic acid is sourced from PubChem (CID 14088633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).