3,6-dioxo-2-(2-oxopropyl)heptanal

C10H14O4 — CID 173164962

IUPAC3,6-dioxo-2-(2-oxopropyl)heptanal
SMILESCC(=O)CCC(=O)C(C=O)CC(C)=O
InChIInChI=1S/C10H14O4/c1-7(12)3-4-10(14)9(6-11)5-8(2)13/h6,9H,3-5H2,1-2H3
InChIKeyNOXNJJGCPATSOO-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.72
Rot. Bonds7

About 3,6-dioxo-2-(2-oxopropyl)heptanal

3,6-dioxo-2-(2-oxopropyl)heptanal (PubChem CID 173164962) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,6-dioxo-2-(2-oxopropyl)heptanal.

Molecular Properties

Compound Name3,6-dioxo-2-(2-oxopropyl)heptanal
PubChem CID173164962
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3,6-dioxo-2-(2-oxopropyl)heptanal
SMILESCC(=O)CCC(=O)C(C=O)CC(C)=O
InChIInChI=1S/C10H14O4/c1-7(12)3-4-10(14)9(6-11)5-8(2)13/h6,9H,3-5H2,1-2H3
InChIKeyNOXNJJGCPATSOO-UHFFFAOYSA-N
XLogP0.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-acetyl-4-oxopentanal
CID 87449777
4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
CID 91141080
formyl 2-formyl-4-oxopentanoate
CID 87602420
2-butanoyl-4-oxoheptanal
CID 59686611
hexane-2,5-dione
CID 8035
3-oxo-2-propylheptanal
CID 90932849
2-methyl-6-oxoheptanal
CID 14561323
2-nonadecyl-3-oxodocosanal
CID 90945652
2,5-dioxohexanal
CID 118437747
4-aminooctane-2,7-dione
CID 89306348
CID 88866235
CID 88866235
hexane-2,5-di(18O)one
CID 90798062

Frequently Asked Questions

What is the IUPAC name of 3,6-dioxo-2-(2-oxopropyl)heptanal?
The IUPAC name of 3,6-dioxo-2-(2-oxopropyl)heptanal (CID 173164962) is 3,6-dioxo-2-(2-oxopropyl)heptanal.
What is the SMILES notation for 3,6-dioxo-2-(2-oxopropyl)heptanal?
The canonical SMILES for 3,6-dioxo-2-(2-oxopropyl)heptanal is CC(=O)CCC(=O)C(C=O)CC(C)=O.
What is the InChIKey of 3,6-dioxo-2-(2-oxopropyl)heptanal?
The InChIKey is NOXNJJGCPATSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(12)3-4-10(14)9(6-11)5-8(2)13/h6,9H,3-5H2,1-2H3.
What are the key properties of 3,6-dioxo-2-(2-oxopropyl)heptanal?
3,6-dioxo-2-(2-oxopropyl)heptanal has a molecular weight of 198.22 g/mol, XLogP of 0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxo-2-(2-oxopropyl)heptanal is sourced from PubChem (CID 173164962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).