ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate

C18H33BF2O4 — CID 146165122

IUPACethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate
SMILESCCCCCC[C@H](CC(F)(F)C(=O)OCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BF2O4/c1-7-9-10-11-12-14(13-18(20,21)15(22)23-8-2)19-24-16(3,4)17(5,6)25-19/h14H,7-13H2,1-6H3/t14-/m1/s1
InChIKeyYOIKKANTOWSWSS-CQSZACIVSA-N
MW362.27 g/mol
LogP5.01
Rot. Bonds10

About ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate

ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate (PubChem CID 146165122) has the molecular formula C18H33BF2O4 and a molecular weight of 362.27 g/mol. Its IUPAC name is ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate.

Molecular Properties

Compound Nameethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate
PubChem CID146165122
Molecular FormulaC18H33BF2O4
Molecular Weight362.27 g/mol
Exact Mass362.24
IUPAC Nameethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate
SMILESCCCCCC[C@H](CC(F)(F)C(=O)OCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BF2O4/c1-7-9-10-11-12-14(13-18(20,21)15(22)23-8-2)19-24-16(3,4)17(5,6)25-19/h14H,7-13H2,1-6H3/t14-/m1/s1
InChIKeyYOIKKANTOWSWSS-CQSZACIVSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-amino-2,2-difluorodecanoate
CID 71741834
ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
CID 78166301
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate
CID 162537304
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 66833580
4,4,5,5-tetramethyl-2-[(2R)-octan-2-yl]-1,3,2-dioxaborolane
CID 102188713
ethyl 4-deuterio-2,2-difluorooctanoate
CID 10375803
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 75487151
ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride
CID 155820282
octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 102459214

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate?
The IUPAC name of ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate (CID 146165122) is ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate.
What is the SMILES notation for ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate?
The canonical SMILES for ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate is CCCCCC[C@H](CC(F)(F)C(=O)OCC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate?
The InChIKey is YOIKKANTOWSWSS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H33BF2O4/c1-7-9-10-11-12-14(13-18(20,21)15(22)23-8-2)19-24-16(3,4)17(5,6)25-19/h14H,7-13H2,1-6H3/t14-/m1/s1.
What are the key properties of ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate?
ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate has a molecular weight of 362.27 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2,2-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanoate is sourced from PubChem (CID 146165122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).