2,4-dimethyl-3-oxopentanedial

C7H10O3 — CID 59445454

IUPAC2,4-dimethyl-3-oxopentanedial
SMILESCC(C=O)C(=O)C(C)C=O
InChIInChI=1S/C7H10O3/c1-5(3-8)7(10)6(2)4-9/h3-6H,1-2H3
InChIKeyCNZGTRHBTXONQE-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.23
Rot. Bonds4

About 2,4-dimethyl-3-oxopentanedial

2,4-dimethyl-3-oxopentanedial (PubChem CID 59445454) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2,4-dimethyl-3-oxopentanedial.

Molecular Properties

Compound Name2,4-dimethyl-3-oxopentanedial
PubChem CID59445454
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2,4-dimethyl-3-oxopentanedial
SMILESCC(C=O)C(=O)C(C)C=O
InChIInChI=1S/C7H10O3/c1-5(3-8)7(10)6(2)4-9/h3-6H,1-2H3
InChIKeyCNZGTRHBTXONQE-UHFFFAOYSA-N
XLogP0.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
CID 87528718
2-methyl-N,3-dioxopropanamide
CID 123893329
2-methyl-3-oxopent-4-enal
CID 123435726
(E)-2,3-dimethylpent-3-enal
CID 19695132
4-methyl-3,5-dioxopentanoic acid
CID 57040126
2-hydroxy(1,2,3-13C3)propanal
CID 169442815
hydrogen peroxide;2-methylpropanal
CID 174448714
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
2-methyl-3-oxoheptanal
CID 89327816
(2R,4S)-2,4-dibromopentan-3-one
CID 7567036
(2S)-2-methyl-3-trimethylsilylbut-3-enal
CID 13311859
(E,2R)-2,3-dimethylhex-3-enal
CID 88870284

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-oxopentanedial?
The IUPAC name of 2,4-dimethyl-3-oxopentanedial (CID 59445454) is 2,4-dimethyl-3-oxopentanedial.
What is the SMILES notation for 2,4-dimethyl-3-oxopentanedial?
The canonical SMILES for 2,4-dimethyl-3-oxopentanedial is CC(C=O)C(=O)C(C)C=O.
What is the InChIKey of 2,4-dimethyl-3-oxopentanedial?
The InChIKey is CNZGTRHBTXONQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(3-8)7(10)6(2)4-9/h3-6H,1-2H3.
What are the key properties of 2,4-dimethyl-3-oxopentanedial?
2,4-dimethyl-3-oxopentanedial has a molecular weight of 142.15 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-oxopentanedial is sourced from PubChem (CID 59445454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).