(4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid

C12H15BO3 — CID 123394246

IUPAC(4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1C=CC(OC2=CC=CCC2)=CC1
InChIInChI=1S/C12H15BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-2,4,6,8-10,14-15H,3,5,7H2
InChIKeyWLUKLMPTYULUIO-UHFFFAOYSA-N
MW218.06 g/mol
LogP1.92
Rot. Bonds3

About (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid

(4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 123394246) has the molecular formula C12H15BO3 and a molecular weight of 218.06 g/mol. Its IUPAC name is (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID123394246
Molecular FormulaC12H15BO3
Molecular Weight218.06 g/mol
Exact Mass218.11
IUPAC Name(4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1C=CC(OC2=CC=CCC2)=CC1
InChIInChI=1S/C12H15BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-2,4,6,8-10,14-15H,3,5,7H2
InChIKeyWLUKLMPTYULUIO-UHFFFAOYSA-N
XLogP1.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[cyclohexa-1,3-dien-1-ylmethyl(phenyl)carbamoyl]cyclohexa-2,4-dien-1-yl]boronic acid
CID 152813571
1-(5-methylcyclohexen-1-yl)oxycyclohexa-1,3-diene
CID 143703223
(4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid
CID 167506576
3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 123750104
cyclohexa-1,3-dien-1-yloxybenzene
CID 19734973
(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid
CID 134064083
4-cyclohexa-1,3-dien-1-yloxyaniline
CID 129019348
cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
CID 132505945
cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate
CID 159378750
4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol
CID 142289129
4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-amine
CID 89153783
2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate
CID 118198486

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid (CID 123394246) is (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid is OB(O)C1C=CC(OC2=CC=CCC2)=CC1.
What is the InChIKey of (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is WLUKLMPTYULUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-2,4,6,8-10,14-15H,3,5,7H2.
What are the key properties of (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid?
(4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 218.06 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 123394246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).