2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate

C21H35BO5 — CID 142390817

IUPAC2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
SMILESCC(C)(C)OC=O.CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO3.C5H10O2/c1-6-7-12-18-14-10-8-13(9-11-14)17-19-15(2,3)16(4,5)20-17;1-5(2,3)7-4-6/h8-11H,6-7,12H2,1-5H3;4H,1-3H3
InChIKeyWAKOLAHFMQFFQG-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.12
Rot. Bonds6

About 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate

2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate (PubChem CID 142390817) has the molecular formula C21H35BO5 and a molecular weight of 378.32 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
PubChem CID142390817
Molecular FormulaC21H35BO5
Molecular Weight378.32 g/mol
Exact Mass378.26
IUPAC Name2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
SMILESCC(C)(C)OC=O.CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO3.C5H10O2/c1-6-7-12-18-14-10-8-13(9-11-14)17-19-15(2,3)16(4,5)20-17;1-5(2,3)7-4-6/h8-11H,6-7,12H2,1-5H3;4H,1-3H3
InChIKeyWAKOLAHFMQFFQG-UHFFFAOYSA-N
XLogP4.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
CID 149301534
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
CID 58473716
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
CID 102196609
CID 102196609

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate?
The IUPAC name of 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate (CID 142390817) is 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate.
What is the SMILES notation for 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate?
The canonical SMILES for 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate is CC(C)(C)OC=O.CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate?
The InChIKey is WAKOLAHFMQFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO3.C5H10O2/c1-6-7-12-18-14-10-8-13(9-11-14)17-19-15(2,3)16(4,5)20-17;1-5(2,3)7-4-6/h8-11H,6-7,12H2,1-5H3;4H,1-3H3.
What are the key properties of 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate?
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate has a molecular weight of 378.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate is sourced from PubChem (CID 142390817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).