4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane

C15H29BO2 — CID 15083753

IUPAC4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
SMILESCCCC/C(C)=C/C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H29BO2/c1-8-9-10-12(2)11-13(3)16-17-14(4,5)15(6,7)18-16/h11,13H,8-10H2,1-7H3/b12-11+
InChIKeyNATSTWSZLKXANK-VAWYXSNFSA-N
MW252.21 g/mol
LogP4.61
Rot. Bonds5

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

4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 15083753) has the molecular formula C15H29BO2 and a molecular weight of 252.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
PubChem CID15083753
Molecular FormulaC15H29BO2
Molecular Weight252.21 g/mol
Exact Mass252.23
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
SMILESCCCC/C(C)=C/C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H29BO2/c1-8-9-10-12(2)11-13(3)16-17-14(4,5)15(6,7)18-16/h11,13H,8-10H2,1-7H3/b12-11+
InChIKeyNATSTWSZLKXANK-VAWYXSNFSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 54.61
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

2-(Cyclopent-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486611
2-[(E)-hex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11106616
2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10932675
2-(Cyclohexylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 12569888
1-Cycloheptenylboronic acid pinacol ester
CID 15486609
4,4,5,5-Tetramethyl-2-(4-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 58924635
(E)-2-(Hept-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15181925
2-(4,4-Dimethylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23142013
4,4,5,5-tetramethyl-2-((2Z)-pent-2-en-3-yl)-1,3,2-dioxaborolane
CID 58548511
4,4,5,5-Tetramethyl-2-(2-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 59238681
2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
2-(5,5-Dimethylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72221108

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane (CID 15083753) is 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane is CCCC/C(C)=C/C(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?
The InChIKey is NATSTWSZLKXANK-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H29BO2/c1-8-9-10-12(2)11-13(3)16-17-14(4,5)15(6,7)18-16/h11,13H,8-10H2,1-7H3/b12-11+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 252.21 g/mol, XLogP of 4.61, 5 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-[(E)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 15083753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).