2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid

C12H22FNO4 — CID 91138935

IUPAC2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid
SMILESNC(C(=O)O)C(O)C(O)CC=CCCCCCF
InChIInChI=1S/C12H22FNO4/c13-8-6-4-2-1-3-5-7-9(15)11(16)10(14)12(17)18/h3,5,9-11,15-16H,1-2,4,6-8,14H2,(H,17,18)
InChIKeyFFDPEYGDAWKNDT-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.60
Rot. Bonds10

About 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid

2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid (PubChem CID 91138935) has the molecular formula C12H22FNO4 and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid.

Molecular Properties

Compound Name2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid
PubChem CID91138935
Molecular FormulaC12H22FNO4
Molecular Weight263.31 g/mol
Exact Mass263.15
IUPAC Name2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid
SMILESNC(C(=O)O)C(O)C(O)CC=CCCCCCF
InChIInChI=1S/C12H22FNO4/c13-8-6-4-2-1-3-5-7-9(15)11(16)10(14)12(17)18/h3,5,9-11,15-16H,1-2,4,6-8,14H2,(H,17,18)
InChIKeyFFDPEYGDAWKNDT-UHFFFAOYSA-N
XLogP0.60
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid?
The IUPAC name of 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid (CID 91138935) is 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid.
What is the SMILES notation for 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid?
The canonical SMILES for 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid is NC(C(=O)O)C(O)C(O)CC=CCCCCCF.
What is the InChIKey of 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid?
The InChIKey is FFDPEYGDAWKNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO4/c13-8-6-4-2-1-3-5-7-9(15)11(16)10(14)12(17)18/h3,5,9-11,15-16H,1-2,4,6-8,14H2,(H,17,18).
What are the key properties of 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid?
2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-12-fluoro-3,4-dihydroxydodec-6-enoic acid is sourced from PubChem (CID 91138935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).