(E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one

C21H39NO — CID 5370365

IUPAC(E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one
SMILESCCC(C)CCCC/C=C/CCCCCCC(=O)N1CCCC1
InChIInChI=1S/C21H39NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h4,6,20H,3,5,7-19H2,1-2H3/b6-4+
InChIKeyKIQXEVAWFKJSKA-GQCTYLIASA-N
MW321.55 g/mol
LogP6.11
Rot. Bonds13

About (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one

(E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one (PubChem CID 5370365) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one.

Molecular Properties

Compound Name(E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one
PubChem CID5370365
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name(E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one
SMILESCCC(C)CCCC/C=C/CCCCCCC(=O)N1CCCC1
InChIInChI=1S/C21H39NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h4,6,20H,3,5,7-19H2,1-2H3/b6-4+
InChIKeyKIQXEVAWFKJSKA-GQCTYLIASA-N
XLogP6.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-Octadecenamide, N,N-dibutyl-, (9Z)-
CID 6436342
Pyrrolidine, 1-(1-oxo-9-octadecenyl)-, (Z)-
CID 5370392
(Z)-N,N-Diethyl-9-octadecenamide
CID 6197971
N,N-dipropyloleamide
CID 44270317
Pyrrolidine Linoleamide
CID 46934879
N-octadec-9-enoylpyrrolidine
CID 574882
Pyrrolidine, 1-((6-methyl-3-cyclohexen-1-yl)carbonyl)-
CID 3050744
2,5-Pyrrolidinedione, 1-(2-hydroxyethyl)-3-(tetradecen-1-yl)-
CID 6436612
9-Octadecenamide, N,N-dipropyl-
CID 551623
N,N-Diisobutyloleamide
CID 6432882
1-(Pyrrolidin-1-yl)octadeca-9,12-dien-1-one
CID 71588898
1-(1-Oxo-9,12,15-octadecatrienyl)pyrrolidine
CID 574893

Frequently Asked Questions

What is the IUPAC name of (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one?
The IUPAC name of (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one (CID 5370365) is (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one.
What is the SMILES notation for (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one?
The canonical SMILES for (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one is CCC(C)CCCC/C=C/CCCCCCC(=O)N1CCCC1.
What is the InChIKey of (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one?
The InChIKey is KIQXEVAWFKJSKA-GQCTYLIASA-N. The full InChI is InChI=1S/C21H39NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h4,6,20H,3,5,7-19H2,1-2H3/b6-4+.
What are the key properties of (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one?
(E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one has a molecular weight of 321.55 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-methyl-1-pyrrolidin-1-ylhexadec-8-en-1-one is sourced from PubChem (CID 5370365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).