2,2,4,4,6,8-hexamethyl-5-oxononanedial

C15H26O3 — CID 138722836

IUPAC2,2,4,4,6,8-hexamethyl-5-oxononanedial
SMILESCC(C=O)CC(C)C(=O)C(C)(C)CC(C)(C)C=O
InChIInChI=1S/C15H26O3/c1-11(8-16)7-12(2)13(18)15(5,6)9-14(3,4)10-17/h8,10-12H,7,9H2,1-6H3
InChIKeyLLMPJVFDVUGVJI-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.06
Rot. Bonds8

About 2,2,4,4,6,8-hexamethyl-5-oxononanedial

2,2,4,4,6,8-hexamethyl-5-oxononanedial (PubChem CID 138722836) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2,2,4,4,6,8-hexamethyl-5-oxononanedial.

Molecular Properties

Compound Name2,2,4,4,6,8-hexamethyl-5-oxononanedial
PubChem CID138722836
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2,2,4,4,6,8-hexamethyl-5-oxononanedial
SMILESCC(C=O)CC(C)C(=O)C(C)(C)CC(C)(C)C=O
InChIInChI=1S/C15H26O3/c1-11(8-16)7-12(2)13(18)15(5,6)9-14(3,4)10-17/h8,10-12H,7,9H2,1-6H3
InChIKeyLLMPJVFDVUGVJI-UHFFFAOYSA-N
XLogP3.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-hydroxy-4-methoxy-3-methylpentanal
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4-bromo-2,2,4-trimethylpentanal
CID 88947629
2,4,5-trimethylhexanal
CID 21437617
2,4-dimethyl-2-(5-methylhex-4-enyl)pentanedial
CID 10823036
5-hydroxy-2,2,4-trimethylpentanal
CID 91088548
(2R,4S)-2,4,6-trimethylheptanal
CID 170849644
2,4,4,7-tetramethyloct-6-enal
CID 88919833
N,2-dimethyl-4-(4-methyl-5-oxopentan-2-yl)oxypentanamide
CID 88960378
6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial
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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,8-hexamethyl-5-oxononanedial?
The IUPAC name of 2,2,4,4,6,8-hexamethyl-5-oxononanedial (CID 138722836) is 2,2,4,4,6,8-hexamethyl-5-oxononanedial.
What is the SMILES notation for 2,2,4,4,6,8-hexamethyl-5-oxononanedial?
The canonical SMILES for 2,2,4,4,6,8-hexamethyl-5-oxononanedial is CC(C=O)CC(C)C(=O)C(C)(C)CC(C)(C)C=O.
What is the InChIKey of 2,2,4,4,6,8-hexamethyl-5-oxononanedial?
The InChIKey is LLMPJVFDVUGVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(8-16)7-12(2)13(18)15(5,6)9-14(3,4)10-17/h8,10-12H,7,9H2,1-6H3.
What are the key properties of 2,2,4,4,6,8-hexamethyl-5-oxononanedial?
2,2,4,4,6,8-hexamethyl-5-oxononanedial has a molecular weight of 254.37 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,8-hexamethyl-5-oxononanedial is sourced from PubChem (CID 138722836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).