butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate

C21H11F29O2 — CID 175017243

IUPACbutyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
SMILESC=C(C(=O)OCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H11F29O2/c1-3-4-5-52-7(51)6(2)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)50/h2-5H2,1H3
InChIKeyYOHLRROJGDMURP-UHFFFAOYSA-N
MW846.26 g/mol
LogP10.71
Rot. Bonds17

About butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate

butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate (PubChem CID 175017243) has the molecular formula C21H11F29O2 and a molecular weight of 846.26 g/mol. Its IUPAC name is butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate.

Molecular Properties

Compound Namebutyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
PubChem CID175017243
Molecular FormulaC21H11F29O2
Molecular Weight846.26 g/mol
Exact Mass846.03
IUPAC Namebutyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
SMILESC=C(C(=O)OCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H11F29O2/c1-3-4-5-52-7(51)6(2)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)50/h2-5H2,1H3
InChIKeyYOHLRROJGDMURP-UHFFFAOYSA-N
XLogP10.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.26
LogP ≤ 510.71
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate with MolForge

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Related Compounds

ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methylidenedecanoate;methyl 2-methylprop-2-enoate
CID 22556375
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
butyl 3,3,4-tribromo-2-methylidenebutanoate
CID 19901791
butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate
CID 56991574
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
CID 175429588
ethenyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate
CID 174856325
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
butyl 2-hydroxyprop-2-enoate
CID 18317140
heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate
CID 14195203
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-10-methylidenedodecane
CID 175317846
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670

Frequently Asked Questions

What is the IUPAC name of butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
The IUPAC name of butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate (CID 175017243) is butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate.
What is the SMILES notation for butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
The canonical SMILES for butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate is C=C(C(=O)OCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
The InChIKey is YOHLRROJGDMURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F29O2/c1-3-4-5-52-7(51)6(2)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)50/h2-5H2,1H3.
What are the key properties of butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate has a molecular weight of 846.26 g/mol, XLogP of 10.71, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate is sourced from PubChem (CID 175017243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).