4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane

C18H26BF7O2 — CID 174095542

IUPAC4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane
SMILESCC(C)/C=C\C(=C/CCC(F)(C(F)(F)F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BF7O2/c1-12(2)9-10-13(19-27-14(3,4)15(5,6)28-19)8-7-11-16(20,17(21,22)23)18(24,25)26/h8-10,12H,7,11H2,1-6H3/b10-9-,13-8+
InChIKeyRPWRBUCPMLOZOU-ZSEITYQVSA-N
MW418.20 g/mol
LogP6.37
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane (PubChem CID 174095542) has the molecular formula C18H26BF7O2 and a molecular weight of 418.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane
PubChem CID174095542
Molecular FormulaC18H26BF7O2
Molecular Weight418.20 g/mol
Exact Mass418.19
IUPAC Name4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane
SMILESCC(C)/C=C\C(=C/CCC(F)(C(F)(F)F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BF7O2/c1-12(2)9-10-13(19-27-14(3,4)15(5,6)28-19)8-7-11-16(20,17(21,22)23)18(24,25)26/h8-10,12H,7,11H2,1-6H3/b10-9-,13-8+
InChIKeyRPWRBUCPMLOZOU-ZSEITYQVSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.20
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane (CID 174095542) is 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane is CC(C)/C=C\C(=C/CCC(F)(C(F)(F)F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane?
The InChIKey is RPWRBUCPMLOZOU-ZSEITYQVSA-N. The full InChI is InChI=1S/C18H26BF7O2/c1-12(2)9-10-13(19-27-14(3,4)15(5,6)28-19)8-7-11-16(20,17(21,22)23)18(24,25)26/h8-10,12H,7,11H2,1-6H3/b10-9-,13-8+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane has a molecular weight of 418.20 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(3Z,5Z)-9,10,10,10-tetrafluoro-2-methyl-9-(trifluoromethyl)deca-3,5-dien-5-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 174095542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).