5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid

C17H23F8NO4 — CID 87655313

IUPAC5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid
SMILESC=C(CCCN(C)C)C(=O)O.CC(=CC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)O
InChIInChI=1S/C9H8F8O2.C8H15NO2/c1-4(5(18)19)3-7(12,13)9(16,17)8(14,15)6(2,10)11;1-7(8(10)11)5-4-6-9(2)3/h3H,1-2H3,(H,18,19);1,4-6H2,2-3H3,(H,10,11)
InChIKeyBYTDPXSJMNKZKR-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.55
Rot. Bonds10

About 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid

5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid (PubChem CID 87655313) has the molecular formula C17H23F8NO4 and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid
PubChem CID87655313
Molecular FormulaC17H23F8NO4
Molecular Weight457.36 g/mol
Exact Mass457.15
IUPAC Name5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid
SMILESC=C(CCCN(C)C)C(=O)O.CC(=CC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)O
InChIInChI=1S/C9H8F8O2.C8H15NO2/c1-4(5(18)19)3-7(12,13)9(16,17)8(14,15)6(2,10)11;1-7(8(10)11)5-4-6-9(2)3/h3H,1-2H3,(H,18,19);1,4-6H2,2-3H3,(H,10,11)
InChIKeyBYTDPXSJMNKZKR-UHFFFAOYSA-N
XLogP4.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid with MolForge

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Related Compounds

5-(dimethylamino)-2-methylidenepentanamide
CID 18359659
4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674
2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid
CID 87844235
4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid
CID 87262359
6-(dimethylamino)-2-methylhex-2-enamide;5-(dimethylamino)-2-methylidenepentanamide;5-(dimethylamino)-2-methylpent-2-enamide
CID 173096321
2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
CID 87787659
5-(dimethylamino)-1,1,1-trifluoropentan-2-one
CID 19005120
5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid
CID 88695238
(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid
CID 141116569
16-(dimethylamino)-2-methylidenehexadecanamide
CID 23169563
2-methylidene-7-oxooctanoic acid
CID 87625234
4-(diethylamino)-2-methylidenebutanoic acid;5-(diethylamino)-2-methylidenepentanoic acid
CID 87949068

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid?
The IUPAC name of 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid (CID 87655313) is 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid.
What is the SMILES notation for 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid?
The canonical SMILES for 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid is C=C(CCCN(C)C)C(=O)O.CC(=CC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)O.
What is the InChIKey of 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid?
The InChIKey is BYTDPXSJMNKZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F8O2.C8H15NO2/c1-4(5(18)19)3-7(12,13)9(16,17)8(14,15)6(2,10)11;1-7(8(10)11)5-4-6-9(2)3/h3H,1-2H3,(H,18,19);1,4-6H2,2-3H3,(H,10,11).
What are the key properties of 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid?
5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid has a molecular weight of 457.36 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid is sourced from PubChem (CID 87655313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).