ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

C13H30B2O4 — CID 157276718

IUPACethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OCCCO1.CC
InChIInChI=1S/C7H15BO2.C4H9BO2.C2H6/c1-6(2)7(3,4)10-8(5)9-6;1-5-6-3-2-4-7-5;1-2/h1-5H3;2-4H2,1H3;1-2H3
InChIKeyAZEQATVVEXXQOV-UHFFFAOYSA-N
MW272.00 g/mol
LogP3.28
Rot. Bonds

About ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (PubChem CID 157276718) has the molecular formula C13H30B2O4 and a molecular weight of 272.00 g/mol. Its IUPAC name is ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
PubChem CID157276718
Molecular FormulaC13H30B2O4
Molecular Weight272.00 g/mol
Exact Mass272.23
IUPAC Nameethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OCCCO1.CC
InChIInChI=1S/C7H15BO2.C4H9BO2.C2H6/c1-6(2)7(3,4)10-8(5)9-6;1-5-6-3-2-4-7-5;1-2/h1-5H3;2-4H2,1H3;1-2H3
InChIKeyAZEQATVVEXXQOV-UHFFFAOYSA-N
XLogP3.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.00
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160848454
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;2-(1,3,2-dioxaborinan-2-yl)-1,3,2-dioxaborinane;2-(1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790881
2-methyl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium
CID 154561593
2-methyl-1,3,6,2-dioxazaborocane
CID 20769568
(2,5-dimethyl-1,3,2-dioxaborinan-5-yl)methanol
CID 123875514
ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;bis(spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158278910
2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158028414
2,4,4,5-tetramethyl-5-propan-2-yloxy-1,3,2-dioxaborolane
CID 123160464
methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160575413
1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 158569149
4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]-1,3,2-dioxaborolane
CID 154713253
2-(1-isocyanocyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155973440

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The IUPAC name of ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (CID 157276718) is ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The canonical SMILES for ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is CB1OC(C)(C)C(C)(C)O1.CB1OCCCO1.CC.
What is the InChIKey of ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The InChIKey is AZEQATVVEXXQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C4H9BO2.C2H6/c1-6(2)7(3,4)10-8(5)9-6;1-5-6-3-2-4-7-5;1-2/h1-5H3;2-4H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane has a molecular weight of 272.00 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157276718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).