(3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid

C15H27BO3 — CID 155669325

IUPAC(3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESCOC1(B(O)O)C=C(C(C)(C)C)C=C(C(C)(C)C)C1
InChIInChI=1S/C15H27BO3/c1-13(2,3)11-8-12(14(4,5)6)10-15(9-11,19-7)16(17)18/h8-9,17-18H,10H2,1-7H3
InChIKeyIOEYPOZTUXNDPD-UHFFFAOYSA-N
MW266.19 g/mol
LogP2.73
Rot. Bonds2

About (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid

(3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 155669325) has the molecular formula C15H27BO3 and a molecular weight of 266.19 g/mol. Its IUPAC name is (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID155669325
Molecular FormulaC15H27BO3
Molecular Weight266.19 g/mol
Exact Mass266.21
IUPAC Name(3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESCOC1(B(O)O)C=C(C(C)(C)C)C=C(C(C)(C)C)C1
InChIInChI=1S/C15H27BO3/c1-13(2,3)11-8-12(14(4,5)6)10-15(9-11,19-7)16(17)18/h8-9,17-18H,10H2,1-7H3
InChIKeyIOEYPOZTUXNDPD-UHFFFAOYSA-N
XLogP2.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.73
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

(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid
CID 141011501
4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol
CID 159996708
6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene
CID 11329245
4-tert-butyl-1,2-bis(methoxymethyl)cyclohexa-2,4-dien-1-ol
CID 70622316
5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol
CID 71663839
2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene
CID 546588
(3,5-ditert-butyl-4-methoxyphenyl)boronic acid
CID 74891306
2-[2-[2-[3-(5-tert-butyl-1-hydroxy-3-methylcyclohexa-2,4-dien-1-yl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(5-tert-butyl-1-hydroxy-3-methylcyclohexa-2,4-dien-1-yl)propanoate
CID 141202226
3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol
CID 71663838
1-tert-butyl-4-methylcyclopentene
CID 13234608
3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol
CID 122698313
2,2-dimethylpropane-1,3-diol;methoxyboronic acid
CID 175338700

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid (CID 155669325) is (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid is COC1(B(O)O)C=C(C(C)(C)C)C=C(C(C)(C)C)C1.
What is the InChIKey of (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is IOEYPOZTUXNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BO3/c1-13(2,3)11-8-12(14(4,5)6)10-15(9-11,19-7)16(17)18/h8-9,17-18H,10H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid?
(3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 266.19 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 155669325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).