4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid

C14H23NO3 — CID 44757268

IUPAC4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid
SMILESCC(C)=CCC/C(C)=C/CNC(=O)CCC(=O)O
InChIInChI=1S/C14H23NO3/c1-11(2)5-4-6-12(3)9-10-15-13(16)7-8-14(17)18/h5,9H,4,6-8,10H2,1-3H3,(H,15,16)(H,17,18)/b12-9+
InChIKeyTVLKOLFDGQNOFX-FMIVXFBMSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds8

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

4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid (PubChem CID 44757268) 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-dienyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid
PubChem CID44757268
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid
SMILESCC(C)=CCC/C(C)=C/CNC(=O)CCC(=O)O
InChIInChI=1S/C14H23NO3/c1-11(2)5-4-6-12(3)9-10-15-13(16)7-8-14(17)18/h5,9H,4,6-8,10H2,1-3H3,(H,15,16)(H,17,18)/b12-9+
InChIKeyTVLKOLFDGQNOFX-FMIVXFBMSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid (CID 44757268) is 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid is CC(C)=CCC/C(C)=C/CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid?
The InChIKey is TVLKOLFDGQNOFX-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(2)5-4-6-12(3)9-10-15-13(16)7-8-14(17)18/h5,9H,4,6-8,10H2,1-3H3,(H,15,16)(H,17,18)/b12-9+.
What are the key properties of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid?
4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic 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-dienyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 44757268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).