6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid

C16H22F10O2Si — CID 19816645

IUPAC6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid
SMILESC=C(CCCC[Si](C)(CCC(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H22F10O2Si/c1-11(12(27)28)5-3-4-8-29(2,9-6-13(17,18)15(21,22)23)10-7-14(19,20)16(24,25)26/h1,3-10H2,2H3,(H,27,28)
InChIKeyFIBXEBRRPIGPLQ-UHFFFAOYSA-N
MW464.42 g/mol
LogP7.05
Rot. Bonds12

About 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid

6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid (PubChem CID 19816645) has the molecular formula C16H22F10O2Si and a molecular weight of 464.42 g/mol. Its IUPAC name is 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid
PubChem CID19816645
Molecular FormulaC16H22F10O2Si
Molecular Weight464.42 g/mol
Exact Mass464.12
IUPAC Name6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid
SMILESC=C(CCCC[Si](C)(CCC(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H22F10O2Si/c1-11(12(27)28)5-3-4-8-29(2,9-6-13(17,18)15(21,22)23)10-7-14(19,20)16(24,25)26/h1,3-10H2,2H3,(H,27,28)
InChIKeyFIBXEBRRPIGPLQ-UHFFFAOYSA-N
XLogP7.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12,12,12-trifluoro-2-methylidenedodecanoic acid
CID 150365035
2-methylidene-6-tris(trimethylsilyloxysilyl)silylhexanoic acid
CID 173288745
2,11-dimethylidenedodecanedioic acid
CID 20542368
2-[[dimethyl(3,3,3-trifluoropropyl)silyl]methyl]prop-2-enoic acid
CID 87921366
2-methylidene-7-oxooctanoic acid
CID 87625234
5-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanethioylamino)-2-methylidenepentanoic acid
CID 54396627
13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
CID 87196607
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidene-3-(4,4,5,5,5-pentafluoropentyl)butanedioic acid
CID 87635300
5-[dimethyl(trimethylsilyloxy)silyl]-2-methylidenepentanoic acid
CID 87359143
2-methylidenehexanoic acid;zinc
CID 174824467
2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545621

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid?
The IUPAC name of 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid (CID 19816645) is 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid.
What is the SMILES notation for 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid?
The canonical SMILES for 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid is C=C(CCCC[Si](C)(CCC(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid?
The InChIKey is FIBXEBRRPIGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F10O2Si/c1-11(12(27)28)5-3-4-8-29(2,9-6-13(17,18)15(21,22)23)10-7-14(19,20)16(24,25)26/h1,3-10H2,2H3,(H,27,28).
What are the key properties of 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid?
6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid has a molecular weight of 464.42 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-bis(3,3,4,4,4-pentafluorobutyl)silyl]-2-methylidenehexanoic acid is sourced from PubChem (CID 19816645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).