11-[butan-2-yl(methyl)amino]undecan-3-one

C16H33NO — CID 166554843

IUPAC11-[butan-2-yl(methyl)amino]undecan-3-one
SMILESCCC(=O)CCCCCCCCN(C)C(C)CC
InChIInChI=1S/C16H33NO/c1-5-15(3)17(4)14-12-10-8-7-9-11-13-16(18)6-2/h15H,5-14H2,1-4H3
InChIKeySHTVNBLTBATODO-UHFFFAOYSA-N
MW255.45 g/mol
LogP4.43
Rot. Bonds12

About 11-[butan-2-yl(methyl)amino]undecan-3-one

11-[butan-2-yl(methyl)amino]undecan-3-one (PubChem CID 166554843) has the molecular formula C16H33NO and a molecular weight of 255.45 g/mol. Its IUPAC name is 11-[butan-2-yl(methyl)amino]undecan-3-one.

Molecular Properties

Compound Name11-[butan-2-yl(methyl)amino]undecan-3-one
PubChem CID166554843
Molecular FormulaC16H33NO
Molecular Weight255.45 g/mol
Exact Mass255.26
IUPAC Name11-[butan-2-yl(methyl)amino]undecan-3-one
SMILESCCC(=O)CCCCCCCCN(C)C(C)CC
InChIInChI=1S/C16H33NO/c1-5-15(3)17(4)14-12-10-8-7-9-11-13-16(18)6-2/h15H,5-14H2,1-4H3
InChIKeySHTVNBLTBATODO-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[butan-2-yl(methyl)amino]undecan-3-one?
The IUPAC name of 11-[butan-2-yl(methyl)amino]undecan-3-one (CID 166554843) is 11-[butan-2-yl(methyl)amino]undecan-3-one.
What is the SMILES notation for 11-[butan-2-yl(methyl)amino]undecan-3-one?
The canonical SMILES for 11-[butan-2-yl(methyl)amino]undecan-3-one is CCC(=O)CCCCCCCCN(C)C(C)CC.
What is the InChIKey of 11-[butan-2-yl(methyl)amino]undecan-3-one?
The InChIKey is SHTVNBLTBATODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO/c1-5-15(3)17(4)14-12-10-8-7-9-11-13-16(18)6-2/h15H,5-14H2,1-4H3.
What are the key properties of 11-[butan-2-yl(methyl)amino]undecan-3-one?
11-[butan-2-yl(methyl)amino]undecan-3-one has a molecular weight of 255.45 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[butan-2-yl(methyl)amino]undecan-3-one is sourced from PubChem (CID 166554843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).