3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate

C31H57NO3 — CID 54457037

IUPAC3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCN1CC(C(=O)OCCC(C)CCC=C(C)C)CC1=O
InChIInChI=1S/C31H57NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-26-29(25-30(32)33)31(34)35-24-22-28(4)21-19-20-27(2)3/h20,28-29H,5-19,21-26H2,1-4H3
InChIKeyWYXQAFHDJVNRNC-UHFFFAOYSA-N
MW491.80 g/mol
LogP8.63
Rot. Bonds22

About 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate

3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 54457037) has the molecular formula C31H57NO3 and a molecular weight of 491.80 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
PubChem CID54457037
Molecular FormulaC31H57NO3
Molecular Weight491.80 g/mol
Exact Mass491.43
IUPAC Name3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCN1CC(C(=O)OCCC(C)CCC=C(C)C)CC1=O
InChIInChI=1S/C31H57NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-26-29(25-30(32)33)31(34)35-24-22-28(4)21-19-20-27(2)3/h20,28-29H,5-19,21-26H2,1-4H3
InChIKeyWYXQAFHDJVNRNC-UHFFFAOYSA-N
XLogP8.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 58.63
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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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate (CID 54457037) is 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCCCCCCCCCN1CC(C(=O)OCCC(C)CCC=C(C)C)CC1=O.
What is the InChIKey of 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WYXQAFHDJVNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-26-29(25-30(32)33)31(34)35-24-22-28(4)21-19-20-27(2)3/h20,28-29H,5-19,21-26H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 491.80 g/mol, XLogP of 8.63, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54457037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).