dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate

C20H28O6 — CID 149165103

IUPACdimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(=O)COc1cccc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C20H28O6/c1-4-5-6-7-8-9-11-15(21)14-26-17-13-10-12-16(19(22)24-2)18(17)20(23)25-3/h10,12-13H,4-9,11,14H2,1-3H3
InChIKeyWXYOEFPPUOGKDQ-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.96
Rot. Bonds12

About dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate

dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate (PubChem CID 149165103) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate
PubChem CID149165103
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Namedimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(=O)COc1cccc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C20H28O6/c1-4-5-6-7-8-9-11-15(21)14-26-17-13-10-12-16(19(22)24-2)18(17)20(23)25-3/h10,12-13H,4-9,11,14H2,1-3H3
InChIKeyWXYOEFPPUOGKDQ-UHFFFAOYSA-N
XLogP3.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate 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

dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
CID 130178407
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674
methyl 2-(2-oxohexyl)benzoate
CID 11128232
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
methyl benzoate;undecan-6-one
CID 174958584
N'-[2-(2-methoxyphenoxy)acetyl]tetradecanehydrazide
CID 54792289
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate (CID 149165103) is dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate is CCCCCCCCC(=O)COc1cccc(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate?
The InChIKey is WXYOEFPPUOGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-4-5-6-7-8-9-11-15(21)14-26-17-13-10-12-16(19(22)24-2)18(17)20(23)25-3/h10,12-13H,4-9,11,14H2,1-3H3.
What are the key properties of dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate?
dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate has a molecular weight of 364.44 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 149165103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).