4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane

C20H35BO2 — CID 154715581

IUPAC4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/C/C(C)=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H35BO2/c1-15(2)11-10-12-16(3)13-14-17(4)18(5)21-22-19(6,7)20(8,9)23-21/h11,13H,10,12,14H2,1-9H3/b16-13+,18-17-
InChIKeyLWXVXMRHAPATCP-XJQDBPQSSA-N
MW318.31 g/mol
LogP6.04
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane (PubChem CID 154715581) has the molecular formula C20H35BO2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane
PubChem CID154715581
Molecular FormulaC20H35BO2
Molecular Weight318.31 g/mol
Exact Mass318.27
IUPAC Name4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/C/C(C)=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H35BO2/c1-15(2)11-10-12-16(3)13-14-17(4)18(5)21-22-19(6,7)20(8,9)23-21/h11,13H,10,12,14H2,1-9H3/b16-13+,18-17-
InChIKeyLWXVXMRHAPATCP-XJQDBPQSSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.31
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 124559905
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
2,2,6,10-tetramethylundeca-5,9-dien-3-one
CID 71393329
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(2Z)-3,7-dimethylocta-2,6-dien-1-amine
CID 5362850
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane (CID 154715581) is 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane is CC(C)=CCC/C(C)=C/C/C(C)=C(/C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane?
The InChIKey is LWXVXMRHAPATCP-XJQDBPQSSA-N. The full InChI is InChI=1S/C20H35BO2/c1-15(2)11-10-12-16(3)13-14-17(4)18(5)21-22-19(6,7)20(8,9)23-21/h11,13H,10,12,14H2,1-9H3/b16-13+,18-17-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane has a molecular weight of 318.31 g/mol, XLogP of 6.04, 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-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154715581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).