2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C26H47BO2 — CID 101160797

IUPAC2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCC/C=C\CCCCCC/C=C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H47BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-28-25(2,3)26(4,5)29-27/h13-14,21-24H,6-12,15-20H2,1-5H3/b14-13-,22-21+,24-23+
InChIKeyBNXBRQSNKCGRDT-RBIRMMIDSA-N
MW402.47 g/mol
LogP8.38
Rot. Bonds16

About 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 101160797) has the molecular formula C26H47BO2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID101160797
Molecular FormulaC26H47BO2
Molecular Weight402.47 g/mol
Exact Mass402.37
IUPAC Name2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCC/C=C\CCCCCC/C=C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H47BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-28-25(2,3)26(4,5)29-27/h13-14,21-24H,6-12,15-20H2,1-5H3/b14-13-,22-21+,24-23+
InChIKeyBNXBRQSNKCGRDT-RBIRMMIDSA-N
XLogP8.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E,3E,5E)-deca-1,3,5-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102349997
4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
(22E)-heptatetraconta-22,24-diene
CID 56629131
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
2-[(E)-5-chloropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11128132
(6E)-octadeca-4,6-diene
CID 173243345
(E)-hexadec-6-ene
CID 5352260
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(Z)-docos-9-ene
CID 11690102
(Z)-heptacos-11-ene
CID 56936074

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 101160797) is 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCC/C=C\CCCCCC/C=C/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BNXBRQSNKCGRDT-RBIRMMIDSA-N. The full InChI is InChI=1S/C26H47BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-28-25(2,3)26(4,5)29-27/h13-14,21-24H,6-12,15-20H2,1-5H3/b14-13-,22-21+,24-23+.
What are the key properties of 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 402.47 g/mol, XLogP of 8.38, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 101160797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).