(6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid

C18H32BBrO4 — CID 67841108

IUPAC(6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCCOC1=CC(B(O)O)C(Br)(OCCCCCC)C=C1
InChIInChI=1S/C18H32BBrO4/c1-3-5-7-9-13-23-16-11-12-18(20,17(15-16)19(21)22)24-14-10-8-6-4-2/h11-12,15,17,21-22H,3-10,13-14H2,1-2H3
InChIKeyAXYCFWLEJMWQPI-UHFFFAOYSA-N
MW403.17 g/mol
LogP4.57
Rot. Bonds13

About (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid

(6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 67841108) has the molecular formula C18H32BBrO4 and a molecular weight of 403.17 g/mol. Its IUPAC name is (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID67841108
Molecular FormulaC18H32BBrO4
Molecular Weight403.17 g/mol
Exact Mass402.16
IUPAC Name(6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCCOC1=CC(B(O)O)C(Br)(OCCCCCC)C=C1
InChIInChI=1S/C18H32BBrO4/c1-3-5-7-9-13-23-16-11-12-18(20,17(15-16)19(21)22)24-14-10-8-6-4-2/h11-12,15,17,21-22H,3-10,13-14H2,1-2H3
InChIKeyAXYCFWLEJMWQPI-UHFFFAOYSA-N
XLogP4.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.17
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid (CID 67841108) is (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid is CCCCCCOC1=CC(B(O)O)C(Br)(OCCCCCC)C=C1.
What is the InChIKey of (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is AXYCFWLEJMWQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BBrO4/c1-3-5-7-9-13-23-16-11-12-18(20,17(15-16)19(21)22)24-14-10-8-6-4-2/h11-12,15,17,21-22H,3-10,13-14H2,1-2H3.
What are the key properties of (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid?
(6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 403.17 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 67841108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).