2-butanoyl-4-oxoheptanal

C11H18O3 — CID 59686611

IUPAC2-butanoyl-4-oxoheptanal
SMILESCCCC(=O)CC(C=O)C(=O)CCC
InChIInChI=1S/C11H18O3/c1-3-5-10(13)7-9(8-12)11(14)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyLCRGSNUKGMAINS-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.93
Rot. Bonds8

About 2-butanoyl-4-oxoheptanal

2-butanoyl-4-oxoheptanal (PubChem CID 59686611) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-butanoyl-4-oxoheptanal.

Molecular Properties

Compound Name2-butanoyl-4-oxoheptanal
PubChem CID59686611
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-butanoyl-4-oxoheptanal
SMILESCCCC(=O)CC(C=O)C(=O)CCC
InChIInChI=1S/C11H18O3/c1-3-5-10(13)7-9(8-12)11(14)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyLCRGSNUKGMAINS-UHFFFAOYSA-N
XLogP1.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.93
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

3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962
3-oxo-2-propylheptanal
CID 90932849
2-acetyl-3-oxohexanal
CID 56620849
2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
2-methyl-5-oxooctanal
CID 155026119
6-hydroxynonan-4-one
CID 22287595
2-(2-hydroxyethoxy)-3-oxohexanal
CID 175028098
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198
6-aminononan-4-one
CID 116607782
2-ethyl-3-oxobutanedial
CID 172742437
3-methyloctane-2,5-dione;pentan-2-one
CID 159291887

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-4-oxoheptanal?
The IUPAC name of 2-butanoyl-4-oxoheptanal (CID 59686611) is 2-butanoyl-4-oxoheptanal.
What is the SMILES notation for 2-butanoyl-4-oxoheptanal?
The canonical SMILES for 2-butanoyl-4-oxoheptanal is CCCC(=O)CC(C=O)C(=O)CCC.
What is the InChIKey of 2-butanoyl-4-oxoheptanal?
The InChIKey is LCRGSNUKGMAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-10(13)7-9(8-12)11(14)6-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butanoyl-4-oxoheptanal?
2-butanoyl-4-oxoheptanal has a molecular weight of 198.26 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-4-oxoheptanal is sourced from PubChem (CID 59686611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).