3,4-dioxo-2-propanoylhexanal

C9H12O4 — CID 88790187

IUPAC3,4-dioxo-2-propanoylhexanal
SMILESCCC(=O)C(=O)C(C=O)C(=O)CC
InChIInChI=1S/C9H12O4/c1-3-7(11)6(5-10)9(13)8(12)4-2/h5-6H,3-4H2,1-2H3
InChIKeyAKDHBJYGTIGEEA-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.33
Rot. Bonds6

About 3,4-dioxo-2-propanoylhexanal

3,4-dioxo-2-propanoylhexanal (PubChem CID 88790187) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3,4-dioxo-2-propanoylhexanal.

Molecular Properties

Compound Name3,4-dioxo-2-propanoylhexanal
PubChem CID88790187
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3,4-dioxo-2-propanoylhexanal
SMILESCCC(=O)C(=O)C(C=O)C(=O)CC
InChIInChI=1S/C9H12O4/c1-3-7(11)6(5-10)9(13)8(12)4-2/h5-6H,3-4H2,1-2H3
InChIKeyAKDHBJYGTIGEEA-UHFFFAOYSA-N
XLogP0.33
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-oxohexanal
CID 56620849
(2R)-N,N-dimethyl-3-oxo-2-(3-oxopropyl)pentanamide
CID 129405512
2-chlorohexane-3,4-dione
CID 141043596
5-hydroxyheptane-3,4-dione
CID 89212565
(4R)-4-propan-2-ylheptan-3-one
CID 95003187
neodymium;pentane-2,3-dione
CID 160925961
formic acid;2-oxobutanoic acid
CID 121364705
acetaldehyde;2-oxobutanoic acid
CID 157461370
(E)-4,7-dihydroxydec-5-ene-3,8-dione
CID 139635405
3-oxo-2-propylheptanal
CID 90932849
diethyl 2-formyl-3-oxobutanedioate
CID 54233172
[4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate
CID 142730669

Frequently Asked Questions

What is the IUPAC name of 3,4-dioxo-2-propanoylhexanal?
The IUPAC name of 3,4-dioxo-2-propanoylhexanal (CID 88790187) is 3,4-dioxo-2-propanoylhexanal.
What is the SMILES notation for 3,4-dioxo-2-propanoylhexanal?
The canonical SMILES for 3,4-dioxo-2-propanoylhexanal is CCC(=O)C(=O)C(C=O)C(=O)CC.
What is the InChIKey of 3,4-dioxo-2-propanoylhexanal?
The InChIKey is AKDHBJYGTIGEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-7(11)6(5-10)9(13)8(12)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-dioxo-2-propanoylhexanal?
3,4-dioxo-2-propanoylhexanal has a molecular weight of 184.19 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxo-2-propanoylhexanal is sourced from PubChem (CID 88790187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).