ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate

C12H17BO4 — CID 123925722

IUPACethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)C2=CCCC(C)=C21
InChIInChI=1S/C12H17BO4/c1-3-16-11(14)7-10-12-8(2)5-4-6-9(12)13(15)17-10/h6,10,15H,3-5,7H2,1-2H3
InChIKeyHGWZTNVTLGXOIA-UHFFFAOYSA-N
MW236.08 g/mol
LogP1.39
Rot. Bonds3

About ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate

ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate (PubChem CID 123925722) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate
PubChem CID123925722
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Nameethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)C2=CCCC(C)=C21
InChIInChI=1S/C12H17BO4/c1-3-16-11(14)7-10-12-8(2)5-4-6-9(12)13(15)17-10/h6,10,15H,3-5,7H2,1-2H3
InChIKeyHGWZTNVTLGXOIA-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate?
The IUPAC name of ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate (CID 123925722) is ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate is CCOC(=O)CC1OB(O)C2=CCCC(C)=C21.
What is the InChIKey of ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate?
The InChIKey is HGWZTNVTLGXOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c1-3-16-11(14)7-10-12-8(2)5-4-6-9(12)13(15)17-10/h6,10,15H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate?
ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate has a molecular weight of 236.08 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-4-methyl-5,6-dihydro-3H-2,1-benzoxaborol-3-yl)acetate is sourced from PubChem (CID 123925722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).