4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C22H29NO3 — CID 10247632

IUPAC4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCC/C=C(C)/C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H29NO3/c1-3-4-5-6-17(2)7-12-20-13-14-21(24)23(20)16-15-18-8-10-19(11-9-18)22(25)26/h6-12,20H,3-5,13-16H2,1-2H3,(H,25,26)/b12-7-,17-6+/t20-/m0/s1
InChIKeyRWAYWKZUQOPYIW-KHQKICGGSA-N
MW355.48 g/mol
LogP4.61
Rot. Bonds9

About 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 10247632) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID10247632
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCC/C=C(C)/C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H29NO3/c1-3-4-5-6-17(2)7-12-20-13-14-21(24)23(20)16-15-18-8-10-19(11-9-18)22(25)26/h6-12,20H,3-5,13-16H2,1-2H3,(H,25,26)/b12-7-,17-6+/t20-/m0/s1
InChIKeyRWAYWKZUQOPYIW-KHQKICGGSA-N
XLogP4.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 10247632) is 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCCC/C=C(C)/C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is RWAYWKZUQOPYIW-KHQKICGGSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-4-5-6-17(2)7-12-20-13-14-21(24)23(20)16-15-18-8-10-19(11-9-18)22(25)26/h6-12,20H,3-5,13-16H2,1-2H3,(H,25,26)/b12-7-,17-6+/t20-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 10247632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).