4,6-dimethylheptanal

C9H18O — CID 57105228

IUPAC4,6-dimethylheptanal
SMILESCC(C)CC(C)CCC=O
InChIInChI=1S/C9H18O/c1-8(2)7-9(3)5-4-6-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyOIZYWYZAFCQLOI-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds5

About 4,6-dimethylheptanal

4,6-dimethylheptanal (PubChem CID 57105228) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 4,6-dimethylheptanal.

Molecular Properties

Compound Name4,6-dimethylheptanal
PubChem CID57105228
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name4,6-dimethylheptanal
SMILESCC(C)CC(C)CCC=O
InChIInChI=1S/C9H18O/c1-8(2)7-9(3)5-4-6-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyOIZYWYZAFCQLOI-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,7,9-trimethyldecanal
CID 135207816
(3S)-3-methylhexanedial
CID 129384452
methane;4-methylpentanal
CID 87157049
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
4,7-dimethylnonanal
CID 87290996
3-hydroxy-6,8-dimethylnonanal
CID 87291024
4-methylhept-6-ynal
CID 130035295
3-methyl-6-oxohexanoic acid
CID 73196600
2,2,5,7-tetramethyloctanal
CID 90450835
(4R)-4,5-dimethylhexanal
CID 54430420
(2R,4S)-2,4,6-trimethylheptanal
CID 170849644

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylheptanal?
The IUPAC name of 4,6-dimethylheptanal (CID 57105228) is 4,6-dimethylheptanal.
What is the SMILES notation for 4,6-dimethylheptanal?
The canonical SMILES for 4,6-dimethylheptanal is CC(C)CC(C)CCC=O.
What is the InChIKey of 4,6-dimethylheptanal?
The InChIKey is OIZYWYZAFCQLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-8(2)7-9(3)5-4-6-10/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 4,6-dimethylheptanal?
4,6-dimethylheptanal has a molecular weight of 142.24 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylheptanal is sourced from PubChem (CID 57105228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).