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

C19H25NO4 — CID 142840942

IUPAC4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCOCCC/C=C/C1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-24-14-4-2-3-5-17-10-11-18(21)20(17)13-12-15-6-8-16(9-7-15)19(22)23/h3,5-9,17H,2,4,10-14H2,1H3,(H,22,23)/b5-3+
InChIKeySZNBHKLVOWNGNX-HWKANZROSA-N
MW331.41 g/mol
LogP2.90
Rot. Bonds9

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

4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 142840942) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID142840942
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCOCCC/C=C/C1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-24-14-4-2-3-5-17-10-11-18(21)20(17)13-12-15-6-8-16(9-7-15)19(22)23/h3,5-9,17H,2,4,10-14H2,1H3,(H,22,23)/b5-3+
InChIKeySZNBHKLVOWNGNX-HWKANZROSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[2-(3-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91128751
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
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-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10317723

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 142840942) is 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is COCCC/C=C/C1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is SZNBHKLVOWNGNX-HWKANZROSA-N. The full InChI is InChI=1S/C19H25NO4/c1-24-14-4-2-3-5-17-10-11-18(21)20(17)13-12-15-6-8-16(9-7-15)19(22)23/h3,5-9,17H,2,4,10-14H2,1H3,(H,22,23)/b5-3+.
What are the key properties of 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 142840942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).