6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one

C15H29NO — CID 123657817

IUPAC6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one
SMILESCCCC(=O)C(/C=N/CC(C)C)C(C)(C)CC
InChIInChI=1S/C15H29NO/c1-7-9-14(17)13(15(5,6)8-2)11-16-10-12(3)4/h11-13H,7-10H2,1-6H3/b16-11+
InChIKeyWHVYTYRGJHLJLA-LFIBNONCSA-N
MW239.40 g/mol
LogP4.13
Rot. Bonds8

About 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one

6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one (PubChem CID 123657817) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one.

Molecular Properties

Compound Name6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one
PubChem CID123657817
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one
SMILESCCCC(=O)C(/C=N/CC(C)C)C(C)(C)CC
InChIInChI=1S/C15H29NO/c1-7-9-14(17)13(15(5,6)8-2)11-16-10-12(3)4/h11-13H,7-10H2,1-6H3/b16-11+
InChIKeyWHVYTYRGJHLJLA-LFIBNONCSA-N
XLogP4.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one?
The IUPAC name of 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one (CID 123657817) is 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one.
What is the SMILES notation for 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one?
The canonical SMILES for 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one is CCCC(=O)C(/C=N/CC(C)C)C(C)(C)CC.
What is the InChIKey of 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one?
The InChIKey is WHVYTYRGJHLJLA-LFIBNONCSA-N. The full InChI is InChI=1S/C15H29NO/c1-7-9-14(17)13(15(5,6)8-2)11-16-10-12(3)4/h11-13H,7-10H2,1-6H3/b16-11+.
What are the key properties of 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one?
6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one has a molecular weight of 239.40 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-(2-methylpropyliminomethyl)octan-4-one is sourced from PubChem (CID 123657817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).