ethane;methyl 2-dimethoxyboranylbenzoate

C12H19BO4 — CID 91505681

IUPACethane;methyl 2-dimethoxyboranylbenzoate
SMILESCC.COB(OC)c1ccccc1C(=O)OC
InChIInChI=1S/C10H13BO4.C2H6/c1-13-10(12)8-6-4-5-7-9(8)11(14-2)15-3;1-2/h4-7H,1-3H3;1-2H3
InChIKeySCKODYWYWGQQBQ-UHFFFAOYSA-N
MW238.09 g/mol
LogP1.49
Rot. Bonds4

About ethane;methyl 2-dimethoxyboranylbenzoate

ethane;methyl 2-dimethoxyboranylbenzoate (PubChem CID 91505681) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is ethane;methyl 2-dimethoxyboranylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-dimethoxyboranylbenzoate
PubChem CID91505681
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Nameethane;methyl 2-dimethoxyboranylbenzoate
SMILESCC.COB(OC)c1ccccc1C(=O)OC
InChIInChI=1S/C10H13BO4.C2H6/c1-13-10(12)8-6-4-5-7-9(8)11(14-2)15-3;1-2/h4-7H,1-3H3;1-2H3
InChIKeySCKODYWYWGQQBQ-UHFFFAOYSA-N
XLogP1.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-dimethoxyboranylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bis(methoxycarbonyloxy)boranylbenzoate
CID 175582160
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
CID 175026663
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
ethane;methyl 2-methoxybenzoate
CID 178037044
ethane;methane;methyl 2-methylbenzoate
CID 168902289
dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 13416679
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
CID 117026428
methyl 2-phosphanylbenzoate
CID 156736008
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-dimethoxyboranylbenzoate?
The IUPAC name of ethane;methyl 2-dimethoxyboranylbenzoate (CID 91505681) is ethane;methyl 2-dimethoxyboranylbenzoate.
What is the SMILES notation for ethane;methyl 2-dimethoxyboranylbenzoate?
The canonical SMILES for ethane;methyl 2-dimethoxyboranylbenzoate is CC.COB(OC)c1ccccc1C(=O)OC.
What is the InChIKey of ethane;methyl 2-dimethoxyboranylbenzoate?
The InChIKey is SCKODYWYWGQQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO4.C2H6/c1-13-10(12)8-6-4-5-7-9(8)11(14-2)15-3;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-dimethoxyboranylbenzoate?
ethane;methyl 2-dimethoxyboranylbenzoate has a molecular weight of 238.09 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-dimethoxyboranylbenzoate is sourced from PubChem (CID 91505681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).