(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid

C8H13BO4 — CID 141011501

IUPAC(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESCOC1=CC=CC(OC)(B(O)O)C1
InChIInChI=1S/C8H13BO4/c1-12-7-4-3-5-8(6-7,13-2)9(10)11/h3-5,10-11H,6H2,1-2H3
InChIKeyBPXRZKMFUXRNGC-UHFFFAOYSA-N
MW184.00 g/mol
LogP-0.13
Rot. Bonds3

About (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid

(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 141011501) has the molecular formula C8H13BO4 and a molecular weight of 184.00 g/mol. Its IUPAC name is (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID141011501
Molecular FormulaC8H13BO4
Molecular Weight184.00 g/mol
Exact Mass184.09
IUPAC Name(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESCOC1=CC=CC(OC)(B(O)O)C1
InChIInChI=1S/C8H13BO4/c1-12-7-4-3-5-8(6-7,13-2)9(10)11/h3-5,10-11H,6H2,1-2H3
InChIKeyBPXRZKMFUXRNGC-UHFFFAOYSA-N
XLogP-0.13
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.00
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid (CID 141011501) is (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid is COC1=CC=CC(OC)(B(O)O)C1.
What is the InChIKey of (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is BPXRZKMFUXRNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BO4/c1-12-7-4-3-5-8(6-7,13-2)9(10)11/h3-5,10-11H,6H2,1-2H3.
What are the key properties of (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid?
(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 184.00 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 141011501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).