4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid

C19H31NO3 — CID 10448769

IUPAC4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNC(=O)CCC(=O)O
InChIInChI=1S/C19H31NO3/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-20-18(21)11-12-19(22)23/h7,9,13H,5-6,8,10-12,14H2,1-4H3,(H,20,21)(H,22,23)/b16-9+,17-13+
InChIKeyOAYWXVWYPIATQJ-LRUHSSMMSA-N
MW321.46 g/mol
LogP4.39
Rot. Bonds11

About 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid

4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid (PubChem CID 10448769) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid
PubChem CID10448769
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNC(=O)CCC(=O)O
InChIInChI=1S/C19H31NO3/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-20-18(21)11-12-19(22)23/h7,9,13H,5-6,8,10-12,14H2,1-4H3,(H,20,21)(H,22,23)/b16-9+,17-13+
InChIKeyOAYWXVWYPIATQJ-LRUHSSMMSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.39
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-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid (CID 10448769) is 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid?
The InChIKey is OAYWXVWYPIATQJ-LRUHSSMMSA-N. The full InChI is InChI=1S/C19H31NO3/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-20-18(21)11-12-19(22)23/h7,9,13H,5-6,8,10-12,14H2,1-4H3,(H,20,21)(H,22,23)/b16-9+,17-13+.
What are the key properties of 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid?
4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid has a molecular weight of 321.46 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid is sourced from PubChem (CID 10448769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).