2-methyl-3-oxoheptanal

C8H14O2 — CID 89327816

IUPAC2-methyl-3-oxoheptanal
SMILESCCCCC(=O)C(C)C=O
InChIInChI=1S/C8H14O2/c1-3-4-5-8(10)7(2)6-9/h6-7H,3-5H2,1-2H3
InChIKeyIYDLZXFUOSYXBH-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.58
Rot. Bonds5

About 2-methyl-3-oxoheptanal

2-methyl-3-oxoheptanal (PubChem CID 89327816) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-methyl-3-oxoheptanal.

Molecular Properties

Compound Name2-methyl-3-oxoheptanal
PubChem CID89327816
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-methyl-3-oxoheptanal
SMILESCCCCC(=O)C(C)C=O
InChIInChI=1S/C8H14O2/c1-3-4-5-8(10)7(2)6-9/h6-7H,3-5H2,1-2H3
InChIKeyIYDLZXFUOSYXBH-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.58
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

3-oxo-2-propylheptanal
CID 90932849
2-methylheptan-3-one;hydrate
CID 176897102
2-ethyl-3-methyl-4-oxotetradecanal
CID 88679242
3-methylhexadec-1-en-4-one
CID 15633952
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1-imino-2-methylnonan-3-one
CID 123586510
1,1-diiodohexan-2-one
CID 12616826
(3S,4S)-3,4-dimethylnon-1-en-5-one
CID 15415993
2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
4-propylnonan-5-one
CID 19931333
4-methyl-3,5-dioxopentanoic acid
CID 57040126

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxoheptanal?
The IUPAC name of 2-methyl-3-oxoheptanal (CID 89327816) is 2-methyl-3-oxoheptanal.
What is the SMILES notation for 2-methyl-3-oxoheptanal?
The canonical SMILES for 2-methyl-3-oxoheptanal is CCCCC(=O)C(C)C=O.
What is the InChIKey of 2-methyl-3-oxoheptanal?
The InChIKey is IYDLZXFUOSYXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-8(10)7(2)6-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-methyl-3-oxoheptanal?
2-methyl-3-oxoheptanal has a molecular weight of 142.20 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxoheptanal is sourced from PubChem (CID 89327816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).