(3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C18H29BO6 — CID 56844584

IUPAC(3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCCCOc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(=O)OC)c1
InChIInChI=1S/C18H29BO6/c1-7-8-9-24-15-11-13(16(20)23-6)10-14(12-15)19(22)25-18(4,5)17(2,3)21/h10-12,21-22H,7-9H2,1-6H3
InChIKeyUWLBNASWYRCVSP-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.91
Rot. Bonds9

About (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844584) has the molecular formula C18H29BO6 and a molecular weight of 352.24 g/mol. Its IUPAC name is (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844584
Molecular FormulaC18H29BO6
Molecular Weight352.24 g/mol
Exact Mass352.21
IUPAC Name(3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCCCOc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(=O)OC)c1
InChIInChI=1S/C18H29BO6/c1-7-8-9-24-15-11-13(16(20)23-6)10-14(12-15)19(22)25-18(4,5)17(2,3)21/h10-12,21-22H,7-9H2,1-6H3
InChIKeyUWLBNASWYRCVSP-UHFFFAOYSA-N
XLogP1.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid
CID 56844576
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 67489475
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
3-butoxy-5-methoxybenzoyl chloride
CID 88582217
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844584) is (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCCCOc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(=O)OC)c1.
What is the InChIKey of (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is UWLBNASWYRCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BO6/c1-7-8-9-24-15-11-13(16(20)23-6)10-14(12-15)19(22)25-18(4,5)17(2,3)21/h10-12,21-22H,7-9H2,1-6H3.
What are the key properties of (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 352.24 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).