1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate

C18H31NO4 — CID 6422730

IUPAC1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C18H31NO4/c1-3-4-5-6-7-8-9-10-11-15-23-17(20)16-13-12-14-19(16)18(21)22-2/h3,16H,1,4-15H2,2H3
InChIKeyRKBOILNGPBERIG-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.07
Rot. Bonds11

About 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate

1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6422730) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate
PubChem CID6422730
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C18H31NO4/c1-3-4-5-6-7-8-9-10-11-15-23-17(20)16-13-12-14-19(16)18(21)22-2/h3,16H,1,4-15H2,2H3
InChIKeyRKBOILNGPBERIG-UHFFFAOYSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate (CID 6422730) is 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate is C=CCCCCCCCCCOC(=O)C1CCCN1C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is RKBOILNGPBERIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-3-4-5-6-7-8-9-10-11-15-23-17(20)16-13-12-14-19(16)18(21)22-2/h3,16H,1,4-15H2,2H3.
What are the key properties of 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6422730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).