(3-hexyl-2,6-dimethoxyphenyl)boronic acid

C14H23BO4 — CID 66930879

IUPAC(3-hexyl-2,6-dimethoxyphenyl)boronic acid
SMILESCCCCCCc1ccc(OC)c(B(O)O)c1OC
InChIInChI=1S/C14H23BO4/c1-4-5-6-7-8-11-9-10-12(18-2)13(15(16)17)14(11)19-3/h9-10,16-17H,4-8H2,1-3H3
InChIKeyYUEBUCBWIZGKAG-UHFFFAOYSA-N
MW266.15 g/mol
LogP1.51
Rot. Bonds8

About (3-hexyl-2,6-dimethoxyphenyl)boronic acid

(3-hexyl-2,6-dimethoxyphenyl)boronic acid (PubChem CID 66930879) has the molecular formula C14H23BO4 and a molecular weight of 266.15 g/mol. Its IUPAC name is (3-hexyl-2,6-dimethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-hexyl-2,6-dimethoxyphenyl)boronic acid
PubChem CID66930879
Molecular FormulaC14H23BO4
Molecular Weight266.15 g/mol
Exact Mass266.17
IUPAC Name(3-hexyl-2,6-dimethoxyphenyl)boronic acid
SMILESCCCCCCc1ccc(OC)c(B(O)O)c1OC
InChIInChI=1S/C14H23BO4/c1-4-5-6-7-8-11-9-10-12(18-2)13(15(16)17)14(11)19-3/h9-10,16-17H,4-8H2,1-3H3
InChIKeyYUEBUCBWIZGKAG-UHFFFAOYSA-N
XLogP1.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
CID 86127214
1,3-dibutyl-2,4-dimethoxybenzene
CID 162495747
1-decyl-2,4-dimethoxybenzene
CID 524862
5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
CID 86127224
2-hexyl-1,3-dimethoxy-4-methylbenzene
CID 524849
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
(3-iodo-4-octylphenyl)boronic acid
CID 153325549
1-methoxy-2-tetradecylbenzene
CID 69169530
8-methoxy-4-tetradecylnaphthalene-1-sulfonic acid
CID 101310381
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278

Frequently Asked Questions

What is the IUPAC name of (3-hexyl-2,6-dimethoxyphenyl)boronic acid?
The IUPAC name of (3-hexyl-2,6-dimethoxyphenyl)boronic acid (CID 66930879) is (3-hexyl-2,6-dimethoxyphenyl)boronic acid.
What is the SMILES notation for (3-hexyl-2,6-dimethoxyphenyl)boronic acid?
The canonical SMILES for (3-hexyl-2,6-dimethoxyphenyl)boronic acid is CCCCCCc1ccc(OC)c(B(O)O)c1OC.
What is the InChIKey of (3-hexyl-2,6-dimethoxyphenyl)boronic acid?
The InChIKey is YUEBUCBWIZGKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO4/c1-4-5-6-7-8-11-9-10-12(18-2)13(15(16)17)14(11)19-3/h9-10,16-17H,4-8H2,1-3H3.
What are the key properties of (3-hexyl-2,6-dimethoxyphenyl)boronic acid?
(3-hexyl-2,6-dimethoxyphenyl)boronic acid has a molecular weight of 266.15 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyl-2,6-dimethoxyphenyl)boronic acid is sourced from PubChem (CID 66930879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).