2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid

C12H17NO3 — CID 61372230

IUPAC2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid
SMILESCC=CC=CC(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-7-11(14)13-8-5-6-10(13)9-12(15)16/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyGGJJJYHIXRIQOZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.58
Rot. Bonds4

About 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid

2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid (PubChem CID 61372230) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid
PubChem CID61372230
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid
SMILESCC=CC=CC(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-7-11(14)13-8-5-6-10(13)9-12(15)16/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyGGJJJYHIXRIQOZ-UHFFFAOYSA-N
XLogP1.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid?
The IUPAC name of 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid (CID 61372230) is 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid.
What is the SMILES notation for 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid?
The canonical SMILES for 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid is CC=CC=CC(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid?
The InChIKey is GGJJJYHIXRIQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-7-11(14)13-8-5-6-10(13)9-12(15)16/h2-4,7,10H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid?
2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid has a molecular weight of 223.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexa-2,4-dienoylpyrrolidin-2-yl)acetic acid is sourced from PubChem (CID 61372230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).