chromium;3-oxobutanal

C4H6CrO2 — CID 174605228

IUPACchromium;3-oxobutanal
SMILESCC(=O)CC=O.[Cr]
InChIInChI=1S/C4H6O2.Cr/c1-4(6)2-3-5;/h3H,2H2,1H3;
InChIKeyHPMDTIWAQNQTDX-UHFFFAOYSA-N
MW138.09 g/mol
LogP0.16
Rot. Bonds2

About chromium;3-oxobutanal

chromium;3-oxobutanal (PubChem CID 174605228) has the molecular formula C4H6CrO2 and a molecular weight of 138.09 g/mol. Its IUPAC name is chromium;3-oxobutanal.

Molecular Properties

Compound Namechromium;3-oxobutanal
PubChem CID174605228
Molecular FormulaC4H6CrO2
Molecular Weight138.09 g/mol
Exact Mass137.98
IUPAC Namechromium;3-oxobutanal
SMILESCC(=O)CC=O.[Cr]
InChIInChI=1S/C4H6O2.Cr/c1-4(6)2-3-5;/h3H,2H2,1H3;
InChIKeyHPMDTIWAQNQTDX-UHFFFAOYSA-N
XLogP0.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

λ2-plumbane;3-oxobutanal
CID 173391243
oct-4-ene-2,7-dione
CID 57029717
(Z)-6-oxohept-3-enal
CID 134987885
3,4-dioxohexanedial
CID 123634764
butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one
CID 158223681
acetic acid;propanal;hydrate
CID 160743945
(213C)pent-4-en-2-one
CID 173180315
3-methyl-7-oxooct-3-enal
CID 91303199
4,4,4-trichloro-3-oxobutanal
CID 14359029
CID 59055624
CID 59055624
calcium;hydride;pent-4-en-2-one
CID 174750875
3-oxopropanoyl cyanide
CID 57085154

Frequently Asked Questions

What is the IUPAC name of chromium;3-oxobutanal?
The IUPAC name of chromium;3-oxobutanal (CID 174605228) is chromium;3-oxobutanal.
What is the SMILES notation for chromium;3-oxobutanal?
The canonical SMILES for chromium;3-oxobutanal is CC(=O)CC=O.[Cr].
What is the InChIKey of chromium;3-oxobutanal?
The InChIKey is HPMDTIWAQNQTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.Cr/c1-4(6)2-3-5;/h3H,2H2,1H3;.
What are the key properties of chromium;3-oxobutanal?
chromium;3-oxobutanal has a molecular weight of 138.09 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;3-oxobutanal is sourced from PubChem (CID 174605228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).