(E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid

C12H21F3N2O4 — CID 46865617

IUPAC(E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESNC[C@H](N)CCCCC/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O2/c11-8-9(12)6-4-2-1-3-5-7-10(13)14;3-2(4,5)1(6)7/h5,7,9H,1-4,6,8,11-12H2,(H,13,14);(H,6,7)/b7-5+;/t9-;/m1./s1
InChIKeyKTJXRZCYTRINOX-MSMASNLBSA-N
MW314.30 g/mol
LogP1.50
Rot. Bonds8

About (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid

(E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 46865617) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID46865617
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Name(E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESNC[C@H](N)CCCCC/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O2/c11-8-9(12)6-4-2-1-3-5-7-10(13)14;3-2(4,5)1(6)7/h5,7,9H,1-4,6,8,11-12H2,(H,13,14);(H,6,7)/b7-5+;/t9-;/m1./s1
InChIKeyKTJXRZCYTRINOX-MSMASNLBSA-N
XLogP1.50
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid (CID 46865617) is (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid is NC[C@H](N)CCCCC/C=C/C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KTJXRZCYTRINOX-MSMASNLBSA-N. The full InChI is InChI=1S/C10H20N2O2.C2HF3O2/c11-8-9(12)6-4-2-1-3-5-7-10(13)14;3-2(4,5)1(6)7/h5,7,9H,1-4,6,8,11-12H2,(H,13,14);(H,6,7)/b7-5+;/t9-;/m1./s1.
What are the key properties of (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid?
(E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 314.30 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R)-9,10-diaminodec-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46865617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).