3-methoxy-2-oxohexanal

C7H12O3 — CID 91124811

IUPAC3-methoxy-2-oxohexanal
SMILESCCCC(OC)C(=O)C=O
InChIInChI=1S/C7H12O3/c1-3-4-7(10-2)6(9)5-8/h5,7H,3-4H2,1-2H3
InChIKeyXIXQJWHNVTWWHS-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.57
Rot. Bonds5

About 3-methoxy-2-oxohexanal

3-methoxy-2-oxohexanal (PubChem CID 91124811) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-methoxy-2-oxohexanal.

Molecular Properties

Compound Name3-methoxy-2-oxohexanal
PubChem CID91124811
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-methoxy-2-oxohexanal
SMILESCCCC(OC)C(=O)C=O
InChIInChI=1S/C7H12O3/c1-3-4-7(10-2)6(9)5-8/h5,7H,3-4H2,1-2H3
InChIKeyXIXQJWHNVTWWHS-UHFFFAOYSA-N
XLogP0.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-methoxypentanoate
CID 30403288
5-methoxy-3-methyloctan-4-one
CID 116708022
5-methoxy-2-methyloctan-4-one
CID 116708189
6-methoxynon-1-en-5-one
CID 116708016
4-methoxypentadecan-5-one
CID 116708152
methyl 4-methoxy-2-methyl-3-oxoheptanoate
CID 116728016
3-methoxy-2-methylhex-1-ene
CID 123417422
5-methoxy-2-methyloct-2-enal
CID 90686162
1-cyclobutyl-2-methoxypentan-1-one
CID 116708018
(2S)-2-methoxyhexanoic acid
CID 129373931
3-methanimidoyl-2-oxohexanal
CID 143350731
2-methoxy-1-(2,4,5-trimethylphenyl)pentan-1-one
CID 116708167

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-oxohexanal?
The IUPAC name of 3-methoxy-2-oxohexanal (CID 91124811) is 3-methoxy-2-oxohexanal.
What is the SMILES notation for 3-methoxy-2-oxohexanal?
The canonical SMILES for 3-methoxy-2-oxohexanal is CCCC(OC)C(=O)C=O.
What is the InChIKey of 3-methoxy-2-oxohexanal?
The InChIKey is XIXQJWHNVTWWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-7(10-2)6(9)5-8/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-methoxy-2-oxohexanal?
3-methoxy-2-oxohexanal has a molecular weight of 144.17 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-oxohexanal is sourced from PubChem (CID 91124811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).