dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate

C18H26O4 — CID 11833728

IUPACdimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)c(C(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C18H26O4/c1-17(2,3)13-9-12(16(20)22-8)14(18(4,5)6)10-11(13)15(19)21-7/h9-10H,1-8H3
InChIKeySWPFPHTWTZSZPA-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.85
Rot. Bonds2

About dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate

dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate (PubChem CID 11833728) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
PubChem CID11833728
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)c(C(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C18H26O4/c1-17(2,3)13-9-12(16(20)22-8)14(18(4,5)6)10-11(13)15(19)21-7/h9-10H,1-8H3
InChIKeySWPFPHTWTZSZPA-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 2,5-ditert-butylbenzene-1,4-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

methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
CID 15908511
methyl 2-tert-butyl-5-nitrosobenzoate
CID 163539402
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 3,4-ditert-butylbenzoate
CID 14173309
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
methyl 2-amino-4-tert-butylbenzoate
CID 45089764

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate (CID 11833728) is dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate is COC(=O)c1cc(C(C)(C)C)c(C(=O)OC)cc1C(C)(C)C.
What is the InChIKey of dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate?
The InChIKey is SWPFPHTWTZSZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-17(2,3)13-9-12(16(20)22-8)14(18(4,5)6)10-11(13)15(19)21-7/h9-10H,1-8H3.
What are the key properties of dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate?
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 11833728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).