2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C10H20BBrO3 — CID 15531801

IUPAC2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(OCCCCBr)OC1(C)C
InChIInChI=1S/C10H20BBrO3/c1-9(2)10(3,4)15-11(14-9)13-8-6-5-7-12/h5-8H2,1-4H3
InChIKeyMMKHFWOUDRSJCO-UHFFFAOYSA-N
MW278.98 g/mol
LogP2.77
Rot. Bonds5

About 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 15531801) has the molecular formula C10H20BBrO3 and a molecular weight of 278.98 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID15531801
Molecular FormulaC10H20BBrO3
Molecular Weight278.98 g/mol
Exact Mass278.07
IUPAC Name2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(OCCCCBr)OC1(C)C
InChIInChI=1S/C10H20BBrO3/c1-9(2)10(3,4)15-11(14-9)13-8-6-5-7-12/h5-8H2,1-4H3
InChIKeyMMKHFWOUDRSJCO-UHFFFAOYSA-N
XLogP2.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.98
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-propoxy-1,3,2-dioxaborolane
CID 145269779
2-(5-bromopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57431235
2-[(E)-5-bromopent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167722175
2-(18-bromooctadecoxymethyl)-2-methyloxirane
CID 88708364
(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 118624680
2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167995454
2-(10-bromodeca-2,3-dien-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166442552
1,8-bis(4-bromobutoxy)octane
CID 139648501
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 11471561
1,5-bis(4-bromobutoxy)pentane
CID 139648570
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite
CID 144675497
2-butoxy-5,5-dimethyl-1,3,2-dioxaborinane
CID 86061964

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 15531801) is 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(OCCCCBr)OC1(C)C.
What is the InChIKey of 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MMKHFWOUDRSJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BBrO3/c1-9(2)10(3,4)15-11(14-9)13-8-6-5-7-12/h5-8H2,1-4H3.
What are the key properties of 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 278.98 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15531801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).