6-methyloctanal

C9H18O — CID 14297102

IUPAC6-methyloctanal
SMILESCCC(C)CCCCC=O
InChIInChI=1S/C9H18O/c1-3-9(2)7-5-4-6-8-10/h8-9H,3-7H2,1-2H3
InChIKeyANZKSSJWPUCGOP-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.79
Rot. Bonds6

About 6-methyloctanal

6-methyloctanal (PubChem CID 14297102) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 6-methyloctanal.

Molecular Properties

Compound Name6-methyloctanal
PubChem CID14297102
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name6-methyloctanal
SMILESCCC(C)CCCCC=O
InChIInChI=1S/C9H18O/c1-3-9(2)7-5-4-6-8-10/h8-9H,3-7H2,1-2H3
InChIKeyANZKSSJWPUCGOP-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.79
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 6-methyloctanal?
The IUPAC name of 6-methyloctanal (CID 14297102) is 6-methyloctanal.
What is the SMILES notation for 6-methyloctanal?
The canonical SMILES for 6-methyloctanal is CCC(C)CCCCC=O.
What is the InChIKey of 6-methyloctanal?
The InChIKey is ANZKSSJWPUCGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-3-9(2)7-5-4-6-8-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 6-methyloctanal?
6-methyloctanal has a molecular weight of 142.24 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyloctanal is sourced from PubChem (CID 14297102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).