4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane

C21H33BO5 — CID 58151419

IUPAC4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(COCCCCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)COC1
InChIInChI=1S/C21H33BO5/c1-19(2)20(3,4)27-22(26-19)17-9-8-10-18(13-17)25-12-7-6-11-23-14-21(5)15-24-16-21/h8-10,13H,6-7,11-12,14-16H2,1-5H3
InChIKeyMJIJKLZPNBKPGU-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.20
Rot. Bonds9

About 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 58151419) has the molecular formula C21H33BO5 and a molecular weight of 376.30 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID58151419
Molecular FormulaC21H33BO5
Molecular Weight376.30 g/mol
Exact Mass376.24
IUPAC Name4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(COCCCCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)COC1
InChIInChI=1S/C21H33BO5/c1-19(2)20(3,4)27-22(26-19)17-9-8-10-18(13-17)25-12-7-6-11-23-14-21(5)15-24-16-21/h8-10,13H,6-7,11-12,14-16H2,1-5H3
InChIKeyMJIJKLZPNBKPGU-UHFFFAOYSA-N
XLogP3.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161013250
CID 88988357
CID 88988357
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153
N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
CID 113249455
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]-N-[4-[3-[N-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenoxy]phenyl]-N-[4-[4-(N-[3-[4-(N-phenylanilino)phenoxy]phenyl]anilino)phenyl]phenyl]aniline
CID 59196910
2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131744711
(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
CID 101120379
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
CID 113249418
N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline
CID 163472933

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane (CID 58151419) is 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane is CC1(COCCCCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)COC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is MJIJKLZPNBKPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BO5/c1-19(2)20(3,4)27-22(26-19)17-9-8-10-18(13-17)25-12-7-6-11-23-14-21(5)15-24-16-21/h8-10,13H,6-7,11-12,14-16H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 376.30 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58151419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).