[2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid

C15H17BO3 — CID 114472965

IUPAC[2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid
SMILESC=C(C)CCOc1ccc2ccccc2c1B(O)O
InChIInChI=1S/C15H17BO3/c1-11(2)9-10-19-14-8-7-12-5-3-4-6-13(12)15(14)16(17)18/h3-8,17-18H,1,9-10H2,2H3
InChIKeyXVWGZKIUJMTEEG-UHFFFAOYSA-N
MW256.11 g/mol
LogP1.86
Rot. Bonds5

About [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid

[2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid (PubChem CID 114472965) has the molecular formula C15H17BO3 and a molecular weight of 256.11 g/mol. Its IUPAC name is [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid
PubChem CID114472965
Molecular FormulaC15H17BO3
Molecular Weight256.11 g/mol
Exact Mass256.13
IUPAC Name[2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid
SMILESC=C(C)CCOc1ccc2ccccc2c1B(O)O
InChIInChI=1S/C15H17BO3/c1-11(2)9-10-19-14-8-7-12-5-3-4-6-13(12)15(14)16(17)18/h3-8,17-18H,1,9-10H2,2H3
InChIKeyXVWGZKIUJMTEEG-UHFFFAOYSA-N
XLogP1.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxypropoxy)naphthalen-1-yl]boronic acid
CID 54911339
1-bromo-2-(3-methylbut-3-enoxy)naphthalene
CID 114472659
[2-(2-propoxyethoxy)naphthalen-1-yl]boronic acid
CID 106454176
[2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid
CID 54911168
[2-(2-butoxyethoxy)naphthalen-1-yl]boronic acid
CID 61483476
4-(3-methylbut-3-enoxy)naphthalene-1-carbonitrile
CID 114088515
(2-propan-2-yloxynaphthalen-1-yl)boronic acid
CID 54911254
4-(3-methylbut-3-enoxy)naphthalene-1-sulfonamide
CID 114473017
1,2-bis(2-methylprop-2-enoxy)naphthalene
CID 139631746
(2-ethoxynaphthalen-1-yl)-dimethylborane
CID 67978534
[2-(hydroxymethyl)naphthalen-1-yl]boronic acid
CID 141383455
[2-(3-methylbut-3-enoxy)quinolin-4-yl]methanol
CID 114470405

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid?
The IUPAC name of [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid (CID 114472965) is [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid.
What is the SMILES notation for [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid?
The canonical SMILES for [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid is C=C(C)CCOc1ccc2ccccc2c1B(O)O.
What is the InChIKey of [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid?
The InChIKey is XVWGZKIUJMTEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO3/c1-11(2)9-10-19-14-8-7-12-5-3-4-6-13(12)15(14)16(17)18/h3-8,17-18H,1,9-10H2,2H3.
What are the key properties of [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid?
[2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid has a molecular weight of 256.11 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid is sourced from PubChem (CID 114472965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).