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

C22H35NO3 — CID 129111131

IUPAC7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H35NO3/c1-3-4-5-8-12-19(2)13-11-14-20-16-17-21(24)23(20)18-10-7-6-9-15-22(25)26/h11,14,19-20H,3-4,6-7,9-10,12-13,15-18H2,1-2H3,(H,25,26)/b14-11+
InChIKeyDVMFCFQXFDADAD-SDNWHVSQSA-N
MW361.53 g/mol
LogP4.79
Rot. Bonds12

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

7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 129111131) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID129111131
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H35NO3/c1-3-4-5-8-12-19(2)13-11-14-20-16-17-21(24)23(20)18-10-7-6-9-15-22(25)26/h11,14,19-20H,3-4,6-7,9-10,12-13,15-18H2,1-2H3,(H,25,26)/b14-11+
InChIKeyDVMFCFQXFDADAD-SDNWHVSQSA-N
XLogP4.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.79
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-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 129111131) is 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CCCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is DVMFCFQXFDADAD-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H35NO3/c1-3-4-5-8-12-19(2)13-11-14-20-16-17-21(24)23(20)18-10-7-6-9-15-22(25)26/h11,14,19-20H,3-4,6-7,9-10,12-13,15-18H2,1-2H3,(H,25,26)/b14-11+.
What are the key properties of 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 361.53 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129111131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).