1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one

C16H29NO — CID 155750746

IUPAC1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one
SMILESCC(C)C#CC(C)CCN(C)CCC(=O)C(C)C
InChIInChI=1S/C16H29NO/c1-13(2)7-8-15(5)9-11-17(6)12-10-16(18)14(3)4/h13-15H,9-12H2,1-6H3
InChIKeyIELFEZJPBCUKOB-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.22
Rot. Bonds7

About 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one

1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one (PubChem CID 155750746) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one
PubChem CID155750746
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one
SMILESCC(C)C#CC(C)CCN(C)CCC(=O)C(C)C
InChIInChI=1S/C16H29NO/c1-13(2)7-8-15(5)9-11-17(6)12-10-16(18)14(3)4/h13-15H,9-12H2,1-6H3
InChIKeyIELFEZJPBCUKOB-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one?
The IUPAC name of 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one (CID 155750746) is 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one.
What is the SMILES notation for 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one?
The canonical SMILES for 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one is CC(C)C#CC(C)CCN(C)CCC(=O)C(C)C.
What is the InChIKey of 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one?
The InChIKey is IELFEZJPBCUKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-13(2)7-8-15(5)9-11-17(6)12-10-16(18)14(3)4/h13-15H,9-12H2,1-6H3.
What are the key properties of 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one?
1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one has a molecular weight of 251.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-dimethylhept-4-ynyl(methyl)amino]-4-methylpentan-3-one is sourced from PubChem (CID 155750746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).