1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid

C37H69NO5 — CID 3030783

IUPAC1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1
InChIInChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)
InChIKeyQZLXCFQVOCEKSX-UHFFFAOYSA-N
MW607.96 g/mol
LogP10.55
Rot. Bonds30

About 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid

1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid (PubChem CID 3030783) has the molecular formula C37H69NO5 and a molecular weight of 607.96 g/mol. Its IUPAC name is 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid
PubChem CID3030783
Molecular FormulaC37H69NO5
Molecular Weight607.96 g/mol
Exact Mass607.52
IUPAC Name1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1
InChIInChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)
InChIKeyQZLXCFQVOCEKSX-UHFFFAOYSA-N
XLogP10.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.96
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid (CID 3030783) is 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)OC1CC(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1.
What is the InChIKey of 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid?
The InChIKey is QZLXCFQVOCEKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42).
What are the key properties of 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid?
1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid has a molecular weight of 607.96 g/mol, XLogP of 10.55, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3030783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).