4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C14H19BO4 — CID 130046642

IUPAC4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(CO)ccc2C=O)OC1(C)C
InChIInChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)12-7-10(8-16)5-6-11(12)9-17/h5-7,9,16H,8H2,1-4H3
InChIKeyRPPPMAYWLKFMFE-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.29
Rot. Bonds3

About 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 130046642) has the molecular formula C14H19BO4 and a molecular weight of 262.11 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID130046642
Molecular FormulaC14H19BO4
Molecular Weight262.11 g/mol
Exact Mass262.14
IUPAC Name4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(CO)ccc2C=O)OC1(C)C
InChIInChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)12-7-10(8-16)5-6-11(12)9-17/h5-7,9,16H,8H2,1-4H3
InChIKeyRPPPMAYWLKFMFE-UHFFFAOYSA-N
XLogP1.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 169115117
2-ethyl-5-(hydroxymethyl)benzaldehyde
CID 131311847
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59525492
3-chloro-4-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 72698363
4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 124636438
2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 123532622
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157476819
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 130046642) is 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2cc(CO)ccc2C=O)OC1(C)C.
What is the InChIKey of 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is RPPPMAYWLKFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)12-7-10(8-16)5-6-11(12)9-17/h5-7,9,16H,8H2,1-4H3.
What are the key properties of 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 262.11 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 130046642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).