11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide

C38H72N2O2 — CID 142402227

IUPAC11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide
SMILESC=C(C)CCCCCCCCC(CCCCCCCCC(C)=O)C(=O)N(CCCCCCCC)CCCN1CCCC1
InChIInChI=1S/C38H72N2O2/c1-5-6-7-8-17-22-33-40(34-25-32-39-30-23-24-31-39)38(42)37(28-20-15-11-9-13-18-26-35(2)3)29-21-16-12-10-14-19-27-36(4)41/h37H,2,5-34H2,1,3-4H3
InChIKeySGCBGWDNMMSEPD-UHFFFAOYSA-N
MW589.01 g/mol
LogP10.68
Rot. Bonds30

About 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide

11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide (PubChem CID 142402227) has the molecular formula C38H72N2O2 and a molecular weight of 589.01 g/mol. Its IUPAC name is 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide.

Molecular Properties

Compound Name11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide
PubChem CID142402227
Molecular FormulaC38H72N2O2
Molecular Weight589.01 g/mol
Exact Mass588.56
IUPAC Name11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide
SMILESC=C(C)CCCCCCCCC(CCCCCCCCC(C)=O)C(=O)N(CCCCCCCC)CCCN1CCCC1
InChIInChI=1S/C38H72N2O2/c1-5-6-7-8-17-22-33-40(34-25-32-39-30-23-24-31-39)38(42)37(28-20-15-11-9-13-18-26-35(2)3)29-21-16-12-10-14-19-27-36(4)41/h37H,2,5-34H2,1,3-4H3
InChIKeySGCBGWDNMMSEPD-UHFFFAOYSA-N
XLogP10.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-dipyrrolidin-1-ylheptane-1,7-dione
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1-[3-(Dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrolidine-2,5-dione
CID 59263703
1-[3-(Dimethylamino)propyl]-3-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione
CID 68026228
(2S)-N-methyl-2-propyl-N-(2-pyrrolidin-1-ylethyl)oct-7-enamide
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1-[3-(dimethylamino)propyl]-3-[(E)-2-hexyldec-2-enyl]pyrrolidine-2,5-dione
CID 118424589
17-Methyl-16-oxo-15-[2-(2-oxopyrrolidin-1-yl)ethyl]octadec-17-enal
CID 124124572
N-ethyl-N-(6-ethyl-8-methyl-7-oxonon-8-enyl)-2-methylpropanamide
CID 132026480
N-[3-[(5,7-dimethyl-6-oxooct-7-enyl)-(2-methylprop-2-enoyl)amino]propyl]-N,2-dimethylprop-2-enamide
CID 132036443
N-(6-ethyl-8-methyl-7-oxonon-8-enyl)-N,2-dimethylprop-2-enamide
CID 132036444
N-(6,8-dimethyl-7-oxonon-8-enyl)-2-methyl-N-(6-methyl-5-oxohept-6-enyl)prop-2-enamide
CID 132149852
N-[3-[(6,8-dimethyl-7-oxonon-8-enyl)-(2-methylprop-2-enoyl)amino]propyl]-N,2-dimethylprop-2-enamide
CID 132159844

Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide?
The IUPAC name of 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide (CID 142402227) is 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide.
What is the SMILES notation for 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide?
The canonical SMILES for 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide is C=C(C)CCCCCCCCC(CCCCCCCCC(C)=O)C(=O)N(CCCCCCCC)CCCN1CCCC1.
What is the InChIKey of 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide?
The InChIKey is SGCBGWDNMMSEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O2/c1-5-6-7-8-17-22-33-40(34-25-32-39-30-23-24-31-39)38(42)37(28-20-15-11-9-13-18-26-35(2)3)29-21-16-12-10-14-19-27-36(4)41/h37H,2,5-34H2,1,3-4H3.
What are the key properties of 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide?
11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide has a molecular weight of 589.01 g/mol, XLogP of 10.68, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N-octyl-2-(9-oxodecyl)-N-(3-pyrrolidin-1-ylpropyl)dodec-11-enamide is sourced from PubChem (CID 142402227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).