2-methyl-2-pyrrolidin-1-ylundecan-3-one

C16H31NO — CID 79056598

IUPAC2-methyl-2-pyrrolidin-1-ylundecan-3-one
SMILESCCCCCCCCC(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C16H31NO/c1-4-5-6-7-8-9-12-15(18)16(2,3)17-13-10-11-14-17/h4-14H2,1-3H3
InChIKeyBBIFKMPHOMIKIK-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.18
Rot. Bonds9

About 2-methyl-2-pyrrolidin-1-ylundecan-3-one

2-methyl-2-pyrrolidin-1-ylundecan-3-one (PubChem CID 79056598) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 2-methyl-2-pyrrolidin-1-ylundecan-3-one.

Molecular Properties

Compound Name2-methyl-2-pyrrolidin-1-ylundecan-3-one
PubChem CID79056598
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name2-methyl-2-pyrrolidin-1-ylundecan-3-one
SMILESCCCCCCCCC(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C16H31NO/c1-4-5-6-7-8-9-12-15(18)16(2,3)17-13-10-11-14-17/h4-14H2,1-3H3
InChIKeyBBIFKMPHOMIKIK-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.18
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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Related Compounds

2-(azepan-1-yl)-2-methylundecan-3-one
CID 79050742
2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one
CID 114854025
3-methyl-3-morpholin-4-yldecan-4-one
CID 79065458
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
2-fluoro-2-methyldecan-3-one
CID 14645302
4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one
CID 79044995
5,5-dimethyltridecan-6-one
CID 19931387
1-(7-methyltridecan-7-yl)pyrrolidine
CID 131990775
3-methyl-3-piperidin-1-yldecanoic acid
CID 64527597
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pyrrolidin-1-ylundecan-3-one?
The IUPAC name of 2-methyl-2-pyrrolidin-1-ylundecan-3-one (CID 79056598) is 2-methyl-2-pyrrolidin-1-ylundecan-3-one.
What is the SMILES notation for 2-methyl-2-pyrrolidin-1-ylundecan-3-one?
The canonical SMILES for 2-methyl-2-pyrrolidin-1-ylundecan-3-one is CCCCCCCCC(=O)C(C)(C)N1CCCC1.
What is the InChIKey of 2-methyl-2-pyrrolidin-1-ylundecan-3-one?
The InChIKey is BBIFKMPHOMIKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-5-6-7-8-9-12-15(18)16(2,3)17-13-10-11-14-17/h4-14H2,1-3H3.
What are the key properties of 2-methyl-2-pyrrolidin-1-ylundecan-3-one?
2-methyl-2-pyrrolidin-1-ylundecan-3-one has a molecular weight of 253.43 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pyrrolidin-1-ylundecan-3-one is sourced from PubChem (CID 79056598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).