2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid

C12H17NO3 — CID 79849024

IUPAC2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid
SMILESCC=CC=CC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C12H17NO3/c1-2-3-4-6-10(14)13-12(7-5-8-12)9-11(15)16/h2-4,6H,5,7-9H2,1H3,(H,13,14)(H,15,16)
InChIKeySWPXMYFOZYUSPN-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid

2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid (PubChem CID 79849024) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid
PubChem CID79849024
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid
SMILESCC=CC=CC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C12H17NO3/c1-2-3-4-6-10(14)13-12(7-5-8-12)9-11(15)16/h2-4,6H,5,7-9H2,1H3,(H,13,14)(H,15,16)
InChIKeySWPXMYFOZYUSPN-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
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-dienoylamino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid (CID 79849024) is 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid is CC=CC=CC(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid?
The InChIKey is SWPXMYFOZYUSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-6-10(14)13-12(7-5-8-12)9-11(15)16/h2-4,6H,5,7-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid?
2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid has a molecular weight of 223.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hexa-2,4-dienoylamino)cyclobutyl]acetic acid is sourced from PubChem (CID 79849024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).