dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate

C12H18O4 — CID 100947328

IUPACdimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(C)(C)C)C1
InChIInChI=1S/C12H18O4/c1-12(2,3)8-6-7(10(13)15-4)9(8)11(14)16-5/h8H,6H2,1-5H3
InChIKeyOJLHJXKSJUOTSZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate

dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate (PubChem CID 100947328) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate
PubChem CID100947328
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(C)(C)C)C1
InChIInChI=1S/C12H18O4/c1-12(2,3)8-6-7(10(13)15-4)9(8)11(14)16-5/h8H,6H2,1-5H3
InChIKeyOJLHJXKSJUOTSZ-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 3-tert-butylcyclobutene-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

tetramethyl (1Z,5Z)-3,7-di(propan-2-yl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylate
CID 11080386
dimethyl 3-prop-1-en-2-ylcyclobutene-1,2-dicarboxylate
CID 102272246
methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
CID 11075996
dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 129045730
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371
methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
dimethyl 5-methyl-2,3-dihydrofuran-2,4-dicarboxylate
CID 15310424
2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid
CID 67483109

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate (CID 100947328) is dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(C)(C)C)C1.
What is the InChIKey of dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate?
The InChIKey is OJLHJXKSJUOTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)8-6-7(10(13)15-4)9(8)11(14)16-5/h8H,6H2,1-5H3.
What are the key properties of dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate?
dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate is sourced from PubChem (CID 100947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).