2-ethyl-2,8-dimethylnonanal

C13H26O — CID 122553667

IUPAC2-ethyl-2,8-dimethylnonanal
SMILESCCC(C)(C=O)CCCCCC(C)C
InChIInChI=1S/C13H26O/c1-5-13(4,11-14)10-8-6-7-9-12(2)3/h11-12H,5-10H2,1-4H3
InChIKeyOHKLDACDRGSJMK-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.21
Rot. Bonds8

About 2-ethyl-2,8-dimethylnonanal

2-ethyl-2,8-dimethylnonanal (PubChem CID 122553667) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2-ethyl-2,8-dimethylnonanal.

Molecular Properties

Compound Name2-ethyl-2,8-dimethylnonanal
PubChem CID122553667
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2-ethyl-2,8-dimethylnonanal
SMILESCCC(C)(C=O)CCCCCC(C)C
InChIInChI=1S/C13H26O/c1-5-13(4,11-14)10-8-6-7-9-12(2)3/h11-12H,5-10H2,1-4H3
InChIKeyOHKLDACDRGSJMK-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,8-dimethylnonanal?
The IUPAC name of 2-ethyl-2,8-dimethylnonanal (CID 122553667) is 2-ethyl-2,8-dimethylnonanal.
What is the SMILES notation for 2-ethyl-2,8-dimethylnonanal?
The canonical SMILES for 2-ethyl-2,8-dimethylnonanal is CCC(C)(C=O)CCCCCC(C)C.
What is the InChIKey of 2-ethyl-2,8-dimethylnonanal?
The InChIKey is OHKLDACDRGSJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-5-13(4,11-14)10-8-6-7-9-12(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-ethyl-2,8-dimethylnonanal?
2-ethyl-2,8-dimethylnonanal has a molecular weight of 198.35 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,8-dimethylnonanal is sourced from PubChem (CID 122553667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).