2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H32BBrO2 — CID 134979397

IUPAC2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(CCCCCC)/C(=C\CCBr)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H32BBrO2/c1-7-8-9-10-12-15(2)16(13-11-14-20)19-21-17(3,4)18(5,6)22-19/h13H,2,7-12,14H2,1,3-6H3/b16-13+
InChIKeyKYKRBSMCJPJTLG-DTQAZKPQSA-N
MW371.17 g/mol
LogP5.86
Rot. Bonds9

About 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134979397) has the molecular formula C18H32BBrO2 and a molecular weight of 371.17 g/mol. Its IUPAC name is 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134979397
Molecular FormulaC18H32BBrO2
Molecular Weight371.17 g/mol
Exact Mass370.17
IUPAC Name2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(CCCCCC)/C(=C\CCBr)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H32BBrO2/c1-7-8-9-10-12-15(2)16(13-11-14-20)19-21-17(3,4)18(5,6)22-19/h13H,2,7-12,14H2,1,3-6H3/b16-13+
InChIKeyKYKRBSMCJPJTLG-DTQAZKPQSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.17
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(10-bromodeca-2,3-dien-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166442552
4,4,5,5-tetramethyl-2-[(Z)-2-methyldodec-1-enyl]-1,3,2-dioxaborolane
CID 100969381
(E)-1-bromo-5-methylicos-4-ene
CID 172556960
2-[(Z)-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164530123
2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal
CID 132594455
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
6-ethylidenehexadecane
CID 169207706
1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene
CID 134995574
chloro-dimethyl-[(Z)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]silane
CID 135053340
ethane;tetrakis(2-methylidenepentadecanethioic S-acid)
CID 173399640
4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane
CID 134904589

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134979397) is 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(CCCCCC)/C(=C\CCBr)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KYKRBSMCJPJTLG-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H32BBrO2/c1-7-8-9-10-12-15(2)16(13-11-14-20)19-21-17(3,4)18(5,6)22-19/h13H,2,7-12,14H2,1,3-6H3/b16-13+.
What are the key properties of 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 371.17 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134979397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).