2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H59BO2 — CID 59052621

IUPAC2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CC[C@@H](C)/C=C/[C@@](C)(CC/C=C(\C)CCC=C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C34H59BO2/c1-27(2)17-13-19-29(5)21-15-22-31(7)24-26-34(12,35-36-32(8,9)33(10,11)37-35)25-16-23-30(6)20-14-18-28(3)4/h17-18,21,23-24,26,31H,13-16,19-20,22,25H2,1-12H3/b26-24+,29-21+,30-23+/t31-,34-/m1/s1
InChIKeyDPCDQTZJZQIGCV-OIESNNLXSA-N
MW510.66 g/mol
LogP10.98
Rot. Bonds15

About 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 59052621) has the molecular formula C34H59BO2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID59052621
Molecular FormulaC34H59BO2
Molecular Weight510.66 g/mol
Exact Mass510.46
IUPAC Name2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CC[C@@H](C)/C=C/[C@@](C)(CC/C=C(\C)CCC=C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C34H59BO2/c1-27(2)17-13-19-29(5)21-15-22-31(7)24-26-34(12,35-36-32(8,9)33(10,11)37-35)25-16-23-30(6)20-14-18-28(3)4/h17-18,21,23-24,26,31H,13-16,19-20,22,25H2,1-12H3/b26-24+,29-21+,30-23+/t31-,34-/m1/s1
InChIKeyDPCDQTZJZQIGCV-OIESNNLXSA-N
XLogP10.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 510.98
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'}

Analyze 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[(Z)-dodec-6-en-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149059896
2-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57416217
2-[2-(Cyclohex-3-en-1-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319037
2-[(E)-dec-5-en-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140735208
2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11572878
4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane
CID 52952325
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59052615
2-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59052617
(E)-4,4,5,5-tetramethyl-2-(2,5,9-trimethyldeca-4,8-dien-3-yl)-1,3,2-dioxaborolane
CID 101043870
2-((6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101043901
2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102036850
4,4,5,5-tetramethyl-2-[(Z)-undec-2-enyl]-1,3,2-dioxaborolane
CID 102205713

Frequently Asked Questions

What is the IUPAC name of 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 59052621) is 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)=CCC/C(C)=C/CC[C@@H](C)/C=C/[C@@](C)(CC/C=C(\C)CCC=C(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DPCDQTZJZQIGCV-OIESNNLXSA-N. The full InChI is InChI=1S/C34H59BO2/c1-27(2)17-13-19-29(5)21-15-22-31(7)24-26-34(12,35-36-32(8,9)33(10,11)37-35)25-16-23-30(6)20-14-18-28(3)4/h17-18,21,23-24,26,31H,13-16,19-20,22,25H2,1-12H3/b26-24+,29-21+,30-23+/t31-,34-/m1/s1.
What are the key properties of 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 510.66 g/mol, XLogP of 10.98, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaen-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59052621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).