hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate

C27H49NO3 — CID 70289910

IUPAChex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
SMILESCCC=CCCOC(=O)C1CC(=O)N(CCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C27H49NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-28-24-25(23-26(28)29)27(30)31-22-20-8-6-4-2/h6,8,25H,3-5,7,9-24H2,1-2H3
InChIKeyVCFPXPLFTXESAP-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.22
Rot. Bonds20

About hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate

hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 70289910) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namehex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
PubChem CID70289910
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Namehex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
SMILESCCC=CCCOC(=O)C1CC(=O)N(CCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C27H49NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-28-24-25(23-26(28)29)27(30)31-22-20-8-6-4-2/h6,8,25H,3-5,7,9-24H2,1-2H3
InChIKeyVCFPXPLFTXESAP-UHFFFAOYSA-N
XLogP7.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.22
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 hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate (CID 70289910) is hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate is CCC=CCCOC(=O)C1CC(=O)N(CCCCCCCCCCCCCCCC)C1.
What is the InChIKey of hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VCFPXPLFTXESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-28-24-25(23-26(28)29)27(30)31-22-20-8-6-4-2/h6,8,25H,3-5,7,9-24H2,1-2H3.
What are the key properties of hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate?
hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 435.69 g/mol, XLogP of 7.22, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 70289910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).