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

C21H27NO3 — CID 91445641

IUPAC4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(=CC=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C21H27NO3/c1-15(2)16(3)5-4-6-19-11-12-20(23)22(19)14-13-17-7-9-18(10-8-17)21(24)25/h4-10,15,19H,11-14H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyXWMUBLZZQPCSBH-IBGZPJMESA-N
MW341.45 g/mol
LogP4.08
Rot. Bonds7

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

4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 91445641) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID91445641
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(=CC=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C21H27NO3/c1-15(2)16(3)5-4-6-19-11-12-20(23)22(19)14-13-17-7-9-18(10-8-17)21(24)25/h4-10,15,19H,11-14H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyXWMUBLZZQPCSBH-IBGZPJMESA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 91445641) is 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC(=CC=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is XWMUBLZZQPCSBH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)16(3)5-4-6-19-11-12-20(23)22(19)14-13-17-7-9-18(10-8-17)21(24)25/h4-10,15,19H,11-14H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 341.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 91445641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).