7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C21H33NO3 — CID 129111479

IUPAC7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H33NO3/c1-3-4-7-11-18(2)12-10-13-19-15-16-20(23)22(19)17-9-6-5-8-14-21(24)25/h10,13,18-19H,3,5-6,8-9,11-12,14-17H2,1-2H3,(H,24,25)/b13-10+
InChIKeyVLZDAMAGJOSXSR-JLHYYAGUSA-N
MW347.50 g/mol
LogP4.40
Rot. Bonds11

About 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 129111479) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID129111479
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H33NO3/c1-3-4-7-11-18(2)12-10-13-19-15-16-20(23)22(19)17-9-6-5-8-14-21(24)25/h10,13,18-19H,3,5-6,8-9,11-12,14-17H2,1-2H3,(H,24,25)/b13-10+
InChIKeyVLZDAMAGJOSXSR-JLHYYAGUSA-N
XLogP4.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 129111479) is 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is VLZDAMAGJOSXSR-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-4-7-11-18(2)12-10-13-19-15-16-20(23)22(19)17-9-6-5-8-14-21(24)25/h10,13,18-19H,3,5-6,8-9,11-12,14-17H2,1-2H3,(H,24,25)/b13-10+.
What are the key properties of 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 347.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129111479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).