[3-(heptoxymethyl)phenyl]boronic acid

C14H23BO3 — CID 54971032

IUPAC[3-(heptoxymethyl)phenyl]boronic acid
SMILESCCCCCCCOCc1cccc(B(O)O)c1
InChIInChI=1S/C14H23BO3/c1-2-3-4-5-6-10-18-12-13-8-7-9-14(11-13)15(16)17/h7-9,11,16-17H,2-6,10,12H2,1H3
InChIKeyFBNMYRVEUPELQT-UHFFFAOYSA-N
MW250.15 g/mol
LogP1.85
Rot. Bonds9

About [3-(heptoxymethyl)phenyl]boronic acid

[3-(heptoxymethyl)phenyl]boronic acid (PubChem CID 54971032) has the molecular formula C14H23BO3 and a molecular weight of 250.15 g/mol. Its IUPAC name is [3-(heptoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(heptoxymethyl)phenyl]boronic acid
PubChem CID54971032
Molecular FormulaC14H23BO3
Molecular Weight250.15 g/mol
Exact Mass250.17
IUPAC Name[3-(heptoxymethyl)phenyl]boronic acid
SMILESCCCCCCCOCc1cccc(B(O)O)c1
InChIInChI=1S/C14H23BO3/c1-2-3-4-5-6-10-18-12-13-8-7-9-14(11-13)15(16)17/h7-9,11,16-17H,2-6,10,12H2,1H3
InChIKeyFBNMYRVEUPELQT-UHFFFAOYSA-N
XLogP1.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(hexoxymethyl)-3-methylbenzene
CID 91805813
(3-hexoxyphenyl)boronic acid
CID 43145336
3-(hexoxymethyl)benzenecarbothioamide
CID 29002420
azane;hexoxymethylbenzene
CID 174805489
2-(octoxymethyl)naphthalene
CID 101192870
3-[3-(nonoxymethyl)phenyl]propanoic acid
CID 67860253
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
CID 139955843
N-[[3-(hexoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 63492481

Frequently Asked Questions

What is the IUPAC name of [3-(heptoxymethyl)phenyl]boronic acid?
The IUPAC name of [3-(heptoxymethyl)phenyl]boronic acid (CID 54971032) is [3-(heptoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(heptoxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-(heptoxymethyl)phenyl]boronic acid is CCCCCCCOCc1cccc(B(O)O)c1.
What is the InChIKey of [3-(heptoxymethyl)phenyl]boronic acid?
The InChIKey is FBNMYRVEUPELQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO3/c1-2-3-4-5-6-10-18-12-13-8-7-9-14(11-13)15(16)17/h7-9,11,16-17H,2-6,10,12H2,1H3.
What are the key properties of [3-(heptoxymethyl)phenyl]boronic acid?
[3-(heptoxymethyl)phenyl]boronic acid has a molecular weight of 250.15 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(heptoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 54971032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).