dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

C14H18O4 — CID 131708655

IUPACdipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)C)c(C(=O)OC(C)C)c1[2H]
InChIInChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3/i5D,6D,7D,8D
InChIKeyQWDBCIAVABMJPP-KDWZCNHSSA-N
MW254.32 g/mol
LogP2.82
Rot. Bonds4

About dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (PubChem CID 131708655) has the molecular formula C14H18O4 and a molecular weight of 254.32 g/mol. Its IUPAC name is dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
PubChem CID131708655
Molecular FormulaC14H18O4
Molecular Weight254.32 g/mol
Exact Mass254.15
IUPAC Namedipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)C)c(C(=O)OC(C)C)c1[2H]
InChIInChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3/i5D,6D,7D,8D
InChIKeyQWDBCIAVABMJPP-KDWZCNHSSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-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

dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 169438158
2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 169444232
2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
CID 169444323
CID 50923065
CID 50923065
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 5-amino-1-methylpyrazole-4-carboxylate
CID 52911784
bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 171380112
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
propan-2-yl 5-hydroxy-2-methylbenzoate
CID 126975717

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (CID 131708655) is dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is [2H]c1c([2H])c([2H])c(C(=O)OC(C)C)c(C(=O)OC(C)C)c1[2H].
What is the InChIKey of dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The InChIKey is QWDBCIAVABMJPP-KDWZCNHSSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3/i5D,6D,7D,8D.
What are the key properties of dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate has a molecular weight of 254.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is sourced from PubChem (CID 131708655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).