3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid

C12H17NO3 — CID 123931013

IUPAC3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid
SMILESC=CC(C)=C(C)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-4-7(2)8(3)11(14)13-10-5-9(6-10)12(15)16/h4,9-10H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyVKTRKEWWBCNPBS-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.49
Rot. Bonds4

About 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid

3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid (PubChem CID 123931013) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid
PubChem CID123931013
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid
SMILESC=CC(C)=C(C)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-4-7(2)8(3)11(14)13-10-5-9(6-10)12(15)16/h4,9-10H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyVKTRKEWWBCNPBS-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.49
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 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid (CID 123931013) is 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid is C=CC(C)=C(C)C(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is VKTRKEWWBCNPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-7(2)8(3)11(14)13-10-5-9(6-10)12(15)16/h4,9-10H,1,5-6H2,2-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid?
3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpenta-2,4-dienoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123931013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).