(E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid

C12H22FNO3 — CID 59739661

IUPAC(E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid
SMILESNC(C(=O)O)C(O)CC/C=C/CCCCCF
InChIInChI=1S/C12H22FNO3/c13-9-7-5-3-1-2-4-6-8-10(15)11(14)12(16)17/h2,4,10-11,15H,1,3,5-9,14H2,(H,16,17)/b4-2+
InChIKeyZGGFEGIASMALIA-DUXPYHPUSA-N
MW247.31 g/mol
LogP1.63
Rot. Bonds10

About (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid

(E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid (PubChem CID 59739661) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid
PubChem CID59739661
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name(E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid
SMILESNC(C(=O)O)C(O)CC/C=C/CCCCCF
InChIInChI=1S/C12H22FNO3/c13-9-7-5-3-1-2-4-6-8-10(15)11(14)12(16)17/h2,4,10-11,15H,1,3,5-9,14H2,(H,16,17)/b4-2+
InChIKeyZGGFEGIASMALIA-DUXPYHPUSA-N
XLogP1.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid?
The IUPAC name of (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid (CID 59739661) is (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid.
What is the SMILES notation for (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid?
The canonical SMILES for (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid is NC(C(=O)O)C(O)CC/C=C/CCCCCF.
What is the InChIKey of (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid?
The InChIKey is ZGGFEGIASMALIA-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H22FNO3/c13-9-7-5-3-1-2-4-6-8-10(15)11(14)12(16)17/h2,4,10-11,15H,1,3,5-9,14H2,(H,16,17)/b4-2+.
What are the key properties of (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid?
(E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid has a molecular weight of 247.31 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-12-fluoro-3-hydroxydodec-6-enoic acid is sourced from PubChem (CID 59739661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).