(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid

C10H17F2NO2 — CID 18321745

IUPAC(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid
SMILESCN(C)CCCCC(F)(F)/C=C/C(=O)O
InChIInChI=1S/C10H17F2NO2/c1-13(2)8-4-3-6-10(11,12)7-5-9(14)15/h5,7H,3-4,6,8H2,1-2H3,(H,14,15)/b7-5+
InChIKeyROFBGEBOZYQKEF-FNORWQNLSA-N
MW221.25 g/mol
LogP1.99
Rot. Bonds7

About (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid

(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid (PubChem CID 18321745) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid
PubChem CID18321745
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid
SMILESCN(C)CCCCC(F)(F)/C=C/C(=O)O
InChIInChI=1S/C10H17F2NO2/c1-13(2)8-4-3-6-10(11,12)7-5-9(14)15/h5,7H,3-4,6,8H2,1-2H3,(H,14,15)/b7-5+
InChIKeyROFBGEBOZYQKEF-FNORWQNLSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid?
The IUPAC name of (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid (CID 18321745) is (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid.
What is the SMILES notation for (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid?
The canonical SMILES for (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid is CN(C)CCCCC(F)(F)/C=C/C(=O)O.
What is the InChIKey of (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid?
The InChIKey is ROFBGEBOZYQKEF-FNORWQNLSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-13(2)8-4-3-6-10(11,12)7-5-9(14)15/h5,7H,3-4,6,8H2,1-2H3,(H,14,15)/b7-5+.
What are the key properties of (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid?
(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid has a molecular weight of 221.25 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid is sourced from PubChem (CID 18321745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).