4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C21H29NO3 — CID 71002459

IUPAC4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO3/c1-2-3-4-5-6-7-8-19-13-14-20(23)22(19)16-15-17-9-11-18(12-10-17)21(24)25/h7-12,19H,2-6,13-16H2,1H3,(H,24,25)/b8-7+
InChIKeyIBRLKJIOODUZJX-BQYQJAHWSA-N
MW343.47 g/mol
LogP4.44
Rot. Bonds10

About 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 71002459) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID71002459
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO3/c1-2-3-4-5-6-7-8-19-13-14-20(23)22(19)16-15-17-9-11-18(12-10-17)21(24)25/h7-12,19H,2-6,13-16H2,1H3,(H,24,25)/b8-7+
InChIKeyIBRLKJIOODUZJX-BQYQJAHWSA-N
XLogP4.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.44
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'}

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Related Compounds

4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942
4-[2-[2-(3-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91128751
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-[(2R)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250495
4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788311
4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 162202770
4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91445641
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 71002459) is 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCCCCC/C=C/C1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is IBRLKJIOODUZJX-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H29NO3/c1-2-3-4-5-6-7-8-19-13-14-20(23)22(19)16-15-17-9-11-18(12-10-17)21(24)25/h7-12,19H,2-6,13-16H2,1H3,(H,24,25)/b8-7+.
What are the key properties of 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 343.47 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 71002459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).