N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate

C38H56F18N2O10 — CID 158734431

IUPACN-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)NCC(C)O.CCC(C)C(=O)NCC(C)O
InChIInChI=1S/C11H11F9O3.C10H9F9O3.C9H19NO2.C8H17NO2/c1-5(2)7(22)23-4-6(21)3-8(12,13)9(14,15)10(16,17)11(18,19)20;1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19;1-5-9(3,4)8(12)10-6-7(2)11;1-4-6(2)8(11)9-5-7(3)10/h6,21H,1,3-4H2,2H3;2,5,20H,1,3-4H2;7,11H,5-6H2,1-4H3,(H,10,12);6-7,10H,4-5H2,1-3H3,(H,9,11)
InChIKeyILMQFFMQNKQGAX-UHFFFAOYSA-N
MW1042.83 g/mol
LogP7.71
Rot. Bonds22

About N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate

N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate (PubChem CID 158734431) has the molecular formula C38H56F18N2O10 and a molecular weight of 1042.83 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate
PubChem CID158734431
Molecular FormulaC38H56F18N2O10
Molecular Weight1042.83 g/mol
Exact Mass1042.36
IUPAC NameN-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)NCC(C)O.CCC(C)C(=O)NCC(C)O
InChIInChI=1S/C11H11F9O3.C10H9F9O3.C9H19NO2.C8H17NO2/c1-5(2)7(22)23-4-6(21)3-8(12,13)9(14,15)10(16,17)11(18,19)20;1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19;1-5-9(3,4)8(12)10-6-7(2)11;1-4-6(2)8(11)9-5-7(3)10/h6,21H,1,3-4H2,2H3;2,5,20H,1,3-4H2;7,11H,5-6H2,1-4H3,(H,10,12);6-7,10H,4-5H2,1-3H3,(H,9,11)
InChIKeyILMQFFMQNKQGAX-UHFFFAOYSA-N
XLogP7.71
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.83
LogP ≤ 57.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate with MolForge

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Related Compounds

(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
CID 89077221
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 162063074
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 97290991
(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
CID 151627083
2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
CID 102428034
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
CID 23539943
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate?
The IUPAC name of N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate (CID 158734431) is N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate.
What is the SMILES notation for N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate?
The canonical SMILES for N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate is C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)NCC(C)O.CCC(C)C(=O)NCC(C)O.
What is the InChIKey of N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate?
The InChIKey is ILMQFFMQNKQGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9O3.C10H9F9O3.C9H19NO2.C8H17NO2/c1-5(2)7(22)23-4-6(21)3-8(12,13)9(14,15)10(16,17)11(18,19)20;1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19;1-5-9(3,4)8(12)10-6-7(2)11;1-4-6(2)8(11)9-5-7(3)10/h6,21H,1,3-4H2,2H3;2,5,20H,1,3-4H2;7,11H,5-6H2,1-4H3,(H,10,12);6-7,10H,4-5H2,1-3H3,(H,9,11).
What are the key properties of N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate?
N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate has a molecular weight of 1042.83 g/mol, XLogP of 7.71, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate is sourced from PubChem (CID 158734431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).