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

C19H29NO3 — CID 144708761

IUPACmethyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC/C=C/C1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-9-12-17-14-15-18(21)20(17)16-11-8-7-10-13-19(22)23-2/h9,12,17H,3,6-8,10-11,13-16H2,1-2H3/b12-9+
InChIKeyMLAAJQBGNQCUDO-FMIVXFBMSA-N
MW319.45 g/mol
LogP3.46
Rot. Bonds9

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

methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 144708761) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID144708761
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Namemethyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC/C=C/C1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-9-12-17-14-15-18(21)20(17)16-11-8-7-10-13-19(22)23-2/h9,12,17H,3,6-8,10-11,13-16H2,1-2H3/b12-9+
InChIKeyMLAAJQBGNQCUDO-FMIVXFBMSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.46
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'}

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Related Compounds

7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208041
methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144557359
methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144557389
methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144557402
methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144708596
7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144778345
methyl 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144778358
methyl 7-[(5R)-5-[(E,3R,4R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
CID 163629394
ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 135055364
methyl 7-[(5R)-5-[(E,3R)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
CID 153690788
methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
CID 162566734
methyl 7-[(2S)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
CID 155806778

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 144708761) is methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is CCC#CC/C=C/C1CCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is MLAAJQBGNQCUDO-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-4-5-6-9-12-17-14-15-18(21)20(17)16-11-8-7-10-13-19(22)23-2/h9,12,17H,3,6-8,10-11,13-16H2,1-2H3/b12-9+.
What are the key properties of methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 319.45 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-hept-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 144708761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).