7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C18H27NO3 — CID 129110939

IUPAC7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CC/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-8-11-16-13-14-17(20)19(16)15-10-7-6-9-12-18(21)22/h8,11,16H,2,5-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
InChIKeyPDLQKNLKJFSRMG-DHZHZOJOSA-N
MW305.42 g/mol
LogP3.37
Rot. Bonds9

About 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 129110939) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID129110939
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CC/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-8-11-16-13-14-17(20)19(16)15-10-7-6-9-12-18(21)22/h8,11,16H,2,5-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
InChIKeyPDLQKNLKJFSRMG-DHZHZOJOSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 129110939) is 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CCC#CC/C=C/C1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is PDLQKNLKJFSRMG-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-8-11-16-13-14-17(20)19(16)15-10-7-6-9-12-18(21)22/h8,11,16H,2,5-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+.
What are the key properties of 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129110939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).