(2-butoxy-3,5-ditert-butylphenyl)boronic acid

C18H31BO3 — CID 22345412

IUPAC(2-butoxy-3,5-ditert-butylphenyl)boronic acid
SMILESCCCCOc1c(B(O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H31BO3/c1-8-9-10-22-16-14(18(5,6)7)11-13(17(2,3)4)12-15(16)19(20)21/h11-12,20-21H,8-10H2,1-7H3
InChIKeyCDQGCFBAHDIMHJ-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.14
Rot. Bonds5

About (2-butoxy-3,5-ditert-butylphenyl)boronic acid

(2-butoxy-3,5-ditert-butylphenyl)boronic acid (PubChem CID 22345412) has the molecular formula C18H31BO3 and a molecular weight of 306.26 g/mol. Its IUPAC name is (2-butoxy-3,5-ditert-butylphenyl)boronic acid.

Molecular Properties

Compound Name(2-butoxy-3,5-ditert-butylphenyl)boronic acid
PubChem CID22345412
Molecular FormulaC18H31BO3
Molecular Weight306.26 g/mol
Exact Mass306.24
IUPAC Name(2-butoxy-3,5-ditert-butylphenyl)boronic acid
SMILESCCCCOc1c(B(O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H31BO3/c1-8-9-10-22-16-14(18(5,6)7)11-13(17(2,3)4)12-15(16)19(20)21/h11-12,20-21H,8-10H2,1-7H3
InChIKeyCDQGCFBAHDIMHJ-UHFFFAOYSA-N
XLogP3.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
CID 67327177
4-butoxy-2,5-ditert-butyl-3-methylphenol
CID 59123457
25,26,27,28-tetrabutoxy-5,11,17,23-tetratert-butyl-2,8,14,20-tetramethylidenepentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 132559227
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101368304
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
2-butoxy-3-tert-butylbenzaldehyde
CID 88941545
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771
(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid
CID 139965246
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-3,5-ditert-butylphenyl)boronic acid?
The IUPAC name of (2-butoxy-3,5-ditert-butylphenyl)boronic acid (CID 22345412) is (2-butoxy-3,5-ditert-butylphenyl)boronic acid.
What is the SMILES notation for (2-butoxy-3,5-ditert-butylphenyl)boronic acid?
The canonical SMILES for (2-butoxy-3,5-ditert-butylphenyl)boronic acid is CCCCOc1c(B(O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (2-butoxy-3,5-ditert-butylphenyl)boronic acid?
The InChIKey is CDQGCFBAHDIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BO3/c1-8-9-10-22-16-14(18(5,6)7)11-13(17(2,3)4)12-15(16)19(20)21/h11-12,20-21H,8-10H2,1-7H3.
What are the key properties of (2-butoxy-3,5-ditert-butylphenyl)boronic acid?
(2-butoxy-3,5-ditert-butylphenyl)boronic acid has a molecular weight of 306.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-3,5-ditert-butylphenyl)boronic acid is sourced from PubChem (CID 22345412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).