5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one

C23H39F2NO2 — CID 154515612

IUPAC5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one
SMILESCCCCCCC(F)(F)C(C)/C=C/C1CCC(=O)N1CCCCCCC(C)=O
InChIInChI=1S/C23H39F2NO2/c1-4-5-6-10-17-23(24,25)19(2)13-14-21-15-16-22(28)26(21)18-11-8-7-9-12-20(3)27/h13-14,19,21H,4-12,15-18H2,1-3H3/b14-13+
InChIKeyCRVRXXNZGFQHJI-BUHFOSPRSA-N
MW399.57 g/mol
LogP6.31
Rot. Bonds15

About 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one

5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one (PubChem CID 154515612) has the molecular formula C23H39F2NO2 and a molecular weight of 399.57 g/mol. Its IUPAC name is 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one
PubChem CID154515612
Molecular FormulaC23H39F2NO2
Molecular Weight399.57 g/mol
Exact Mass399.29
IUPAC Name5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one
SMILESCCCCCCC(F)(F)C(C)/C=C/C1CCC(=O)N1CCCCCCC(C)=O
InChIInChI=1S/C23H39F2NO2/c1-4-5-6-10-17-23(24,25)19(2)13-14-21-15-16-22(28)26(21)18-11-8-7-9-12-20(3)27/h13-14,19,21H,4-12,15-18H2,1-3H3/b14-13+
InChIKeyCRVRXXNZGFQHJI-BUHFOSPRSA-N
XLogP6.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-Methyl-13-icosenoic acid pyrrolidide
CID 129853880
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 162566735
Pyrrolidine, 1-(1-oxo-7-methyl-8-hexadecenyl)-
CID 5370367
1-[(E)-8-methylpentacos-6-en-5-yl]pyrrolidine-2,5-dione
CID 89753561
(5S)-3-acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 90912390
3-Acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 123851915
1-ethyl-5-[(E)-7-methyloct-1-enyl]pyrrolidin-2-one;2-methylprop-1-ene;(Z)-pent-2-ene
CID 142840999
1-(8-Methylpentacos-6-en-5-yl)pyrrolidine-2,5-dione
CID 173516583
1-[(4R)-4-methyl-2-[(Z)-oct-3-enyl]pyrrolidin-1-yl]heptan-1-one
CID 173912749
6-Methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one
CID 102303627
(Z)-10-[(2S)-2-acetylcyclopropyl]-1-(2-methylpyrrolidin-1-yl)dec-9-en-1-one
CID 143216109
(Z)-9-[(2S)-2-acetylcyclopropyl]-1-(2-methylpyrrolidin-1-yl)non-8-en-1-one
CID 143216132

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one?
The IUPAC name of 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one (CID 154515612) is 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one?
The canonical SMILES for 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one is CCCCCCC(F)(F)C(C)/C=C/C1CCC(=O)N1CCCCCCC(C)=O.
What is the InChIKey of 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one?
The InChIKey is CRVRXXNZGFQHJI-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H39F2NO2/c1-4-5-6-10-17-23(24,25)19(2)13-14-21-15-16-22(28)26(21)18-11-8-7-9-12-20(3)27/h13-14,19,21H,4-12,15-18H2,1-3H3/b14-13+.
What are the key properties of 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one?
5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one has a molecular weight of 399.57 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4,4-difluoro-3-methyldec-1-enyl]-1-(7-oxooctyl)pyrrolidin-2-one is sourced from PubChem (CID 154515612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).