4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid

C12H17NO3 — CID 143601186

IUPAC4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid
SMILESCC1=CC(C(=O)NCCCC(=O)O)=CCC1
InChIInChI=1S/C12H17NO3/c1-9-4-2-5-10(8-9)12(16)13-7-3-6-11(14)15/h5,8H,2-4,6-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyLPIRZJOUXJMBAF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.63
Rot. Bonds5

About 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid

4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid (PubChem CID 143601186) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid
PubChem CID143601186
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid
SMILESCC1=CC(C(=O)NCCCC(=O)O)=CCC1
InChIInChI=1S/C12H17NO3/c1-9-4-2-5-10(8-9)12(16)13-7-3-6-11(14)15/h5,8H,2-4,6-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyLPIRZJOUXJMBAF-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid (CID 143601186) is 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid is CC1=CC(C(=O)NCCCC(=O)O)=CCC1.
What is the InChIKey of 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid?
The InChIKey is LPIRZJOUXJMBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-2-5-10(8-9)12(16)13-7-3-6-11(14)15/h5,8H,2-4,6-7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid?
4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic 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 4-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 143601186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).