4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid

C14H23NO3 — CID 71767312

IUPAC4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C14H23NO3/c1-11(2)6-4-7-12(3)10-13(16)15-9-5-8-14(17)18/h6,10H,4-5,7-9H2,1-3H3,(H,15,16)(H,17,18)/b12-10+
InChIKeySBUAUFNNSBGLJP-ZRDIBKRKSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds8

About 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid

4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid (PubChem CID 71767312) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid
PubChem CID71767312
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C14H23NO3/c1-11(2)6-4-7-12(3)10-13(16)15-9-5-8-14(17)18/h6,10H,4-5,7-9H2,1-3H3,(H,15,16)(H,17,18)/b12-10+
InChIKeySBUAUFNNSBGLJP-ZRDIBKRKSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid (CID 71767312) is 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid is CC(C)=CCC/C(C)=C/C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid?
The InChIKey is SBUAUFNNSBGLJP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(2)6-4-7-12(3)10-13(16)15-9-5-8-14(17)18/h6,10H,4-5,7-9H2,1-3H3,(H,15,16)(H,17,18)/b12-10+.
What are the key properties of 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid?
4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid is sourced from PubChem (CID 71767312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).