2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H33BO2 — CID 154712999

IUPAC2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/C=C(/CC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BO2/c1-7-9-10-11-12-13-14-15-16(8-2)19-20-17(3,4)18(5,6)21-19/h13-15H,7-12H2,1-6H3/b14-13+,16-15-
InChIKeyQMHRNTDAVYFVLV-MSBKQZQESA-N
MW292.27 g/mol
LogP5.48
Rot. Bonds8

About 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154712999) has the molecular formula C18H33BO2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154712999
Molecular FormulaC18H33BO2
Molecular Weight292.27 g/mol
Exact Mass292.26
IUPAC Name2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/C=C(/CC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H33BO2/c1-7-9-10-11-12-13-14-15-16(8-2)19-20-17(3,4)18(5,6)21-19/h13-15H,7-12H2,1-6H3/b14-13+,16-15-
InChIKeyQMHRNTDAVYFVLV-MSBKQZQESA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.27
LogP ≤ 55.48
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154712999) is 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCC/C=C/C=C(/CC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QMHRNTDAVYFVLV-MSBKQZQESA-N. The full InChI is InChI=1S/C18H33BO2/c1-7-9-10-11-12-13-14-15-16(8-2)19-20-17(3,4)18(5,6)21-19/h13-15H,7-12H2,1-6H3/b14-13+,16-15-.
What are the key properties of 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 292.27 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-dodeca-3,5-dien-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154712999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).