17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate

C25H45NO3 — CID 141035242

IUPAC17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCCCCCCCCCN1CCCC1=O
InChIInChI=1S/C25H45NO3/c1-2-19-25(28)29-23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-26-22-18-20-24(26)27/h2,19H,3-18,20-23H2,1H3
InChIKeyHBYHCDJEYZSOQN-UHFFFAOYSA-N
MW407.64 g/mol
LogP6.58
Rot. Bonds19

About 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate

17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate (PubChem CID 141035242) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate.

Molecular Properties

Compound Name17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate
PubChem CID141035242
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCCCCCCCCCN1CCCC1=O
InChIInChI=1S/C25H45NO3/c1-2-19-25(28)29-23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-26-22-18-20-24(26)27/h2,19H,3-18,20-23H2,1H3
InChIKeyHBYHCDJEYZSOQN-UHFFFAOYSA-N
XLogP6.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate?
The IUPAC name of 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate (CID 141035242) is 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate.
What is the SMILES notation for 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate?
The canonical SMILES for 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate is CC=CC(=O)OCCCCCCCCCCCCCCCCCN1CCCC1=O.
What is the InChIKey of 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate?
The InChIKey is HBYHCDJEYZSOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3/c1-2-19-25(28)29-23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-26-22-18-20-24(26)27/h2,19H,3-18,20-23H2,1H3.
What are the key properties of 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate?
17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate has a molecular weight of 407.64 g/mol, XLogP of 6.58, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-oxopyrrolidin-1-yl)heptadecyl but-2-enoate is sourced from PubChem (CID 141035242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).