methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

C21H33NO3 — CID 144708767

IUPACmethyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H33NO3/c1-4-5-11-18(2)12-10-13-19-15-16-20(23)22(19)17-9-7-6-8-14-21(24)25-3/h10,13,18-19H,6-9,11-12,14-17H2,1-3H3/b13-10+
InChIKeyRCIBCKAVQSGKDT-JLHYYAGUSA-N
MW347.50 g/mol
LogP4.10
Rot. Bonds11

About methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 144708767) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID144708767
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Namemethyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H33NO3/c1-4-5-11-18(2)12-10-13-19-15-16-20(23)22(19)17-9-7-6-8-14-21(24)25-3/h10,13,18-19H,6-9,11-12,14-17H2,1-3H3/b13-10+
InChIKeyRCIBCKAVQSGKDT-JLHYYAGUSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate with MolForge

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

Launch Full Analysis

Related Compounds

7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 72706947
methyl 7-[(5R)-3,3-difluoro-5-[(E,4S)-4-methyl-3-oxonon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90025709
methyl 7-((5R)-3,3-difluoro-5-((E)-4-methyl-3-oxooct-1-en-6-yn-1-yl)-2-oxopyrrolidin-1-yl)heptanoate
CID 90054438
methyl 7-[3,3-difluoro-5-[(E)-4-methyl-3-oxonon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160154
methyl 7-[(5R)-3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123490679
Methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123770723
Methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123951940
7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208271
7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208272
methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144557359
7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144557366
methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144557389

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 144708767) is methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is CC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is RCIBCKAVQSGKDT-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H33NO3/c1-4-5-11-18(2)12-10-13-19-15-16-20(23)22(19)17-9-7-6-8-14-21(24)25-3/h10,13,18-19H,6-9,11-12,14-17H2,1-3H3/b13-10+.
What are the key properties of methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 347.50 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 144708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).