[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid

C15H21BO5 — CID 71201619

IUPAC[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid
SMILESCOC1=CC(OCC2=CCCC=C2)C(OC)C=C1B(O)O
InChIInChI=1S/C15H21BO5/c1-19-13-9-15(14(20-2)8-12(13)16(17)18)21-10-11-6-4-3-5-7-11/h4,6-9,14-15,17-18H,3,5,10H2,1-2H3
InChIKeyPJNRGRVSVBKGMH-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.15
Rot. Bonds6

About [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid

[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid (PubChem CID 71201619) has the molecular formula C15H21BO5 and a molecular weight of 292.14 g/mol. Its IUPAC name is [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid
PubChem CID71201619
Molecular FormulaC15H21BO5
Molecular Weight292.14 g/mol
Exact Mass292.15
IUPAC Name[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid
SMILESCOC1=CC(OCC2=CCCC=C2)C(OC)C=C1B(O)O
InChIInChI=1S/C15H21BO5/c1-19-13-9-15(14(20-2)8-12(13)16(17)18)21-10-11-6-4-3-5-7-11/h4,6-9,14-15,17-18H,3,5,10H2,1-2H3
InChIKeyPJNRGRVSVBKGMH-UHFFFAOYSA-N
XLogP1.15
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid?
The IUPAC name of [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid (CID 71201619) is [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid.
What is the SMILES notation for [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid?
The canonical SMILES for [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid is COC1=CC(OCC2=CCCC=C2)C(OC)C=C1B(O)O.
What is the InChIKey of [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid?
The InChIKey is PJNRGRVSVBKGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO5/c1-19-13-9-15(14(20-2)8-12(13)16(17)18)21-10-11-6-4-3-5-7-11/h4,6-9,14-15,17-18H,3,5,10H2,1-2H3.
What are the key properties of [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid?
[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid has a molecular weight of 292.14 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid is sourced from PubChem (CID 71201619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).