bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate

C30H51BO3 — CID 6436996

IUPACbis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate
SMILESCC(C)=CCC/C(C)=C\COB(OC/C=C(/C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51BO3/c1-25(2)13-10-16-28(7)19-22-32-31(33-23-20-29(8)17-11-14-26(3)4)34-24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3/b28-19-,29-20-,30-21+
InChIKeyPKMAPPRYHGGQHW-VNORTNIJSA-N
MW470.55 g/mol
LogP9.10
Rot. Bonds18

About bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate (PubChem CID 6436996) has the molecular formula C30H51BO3 and a molecular weight of 470.55 g/mol. Its IUPAC name is bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate.

Molecular Properties

Compound Namebis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate
PubChem CID6436996
Molecular FormulaC30H51BO3
Molecular Weight470.55 g/mol
Exact Mass470.39
IUPAC Namebis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate
SMILESCC(C)=CCC/C(C)=C\COB(OC/C=C(/C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51BO3/c1-25(2)13-10-16-28(7)19-22-32-31(33-23-20-29(8)17-11-14-26(3)4)34-24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3/b28-19-,29-20-,30-21+
InChIKeyPKMAPPRYHGGQHW-VNORTNIJSA-N
XLogP9.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate with MolForge

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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
1-[1,1-bis(3,7-dimethylocta-2,6-dienoxy)ethoxy]-3,7-dimethylocta-2,6-diene
CID 54055377
3,7,11-trimethyldodeca-2,6,10-trienoxymethanol
CID 173478394
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876
tris(3,7-dimethylocta-2,6-dienoxy)methylsilane
CID 3017007
1-(methoxymethoxy)-3,7-dimethylocta-2,6-diene
CID 3018010
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(2Z)-3,7-dimethyl-1-prop-2-ynoxyocta-2,6-diene
CID 102264216

Frequently Asked Questions

What is the IUPAC name of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate?
The IUPAC name of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate (CID 6436996) is bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate.
What is the SMILES notation for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate?
The canonical SMILES for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate is CC(C)=CCC/C(C)=C\COB(OC/C=C(/C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate?
The InChIKey is PKMAPPRYHGGQHW-VNORTNIJSA-N. The full InChI is InChI=1S/C30H51BO3/c1-25(2)13-10-16-28(7)19-22-32-31(33-23-20-29(8)17-11-14-26(3)4)34-24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3/b28-19-,29-20-,30-21+.
What are the key properties of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate?
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate has a molecular weight of 470.55 g/mol, XLogP of 9.10, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] [(2E)-3,7-dimethylocta-2,6-dienyl] borate is sourced from PubChem (CID 6436996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).