diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate

C12H20O4 — CID 121013896

IUPACdiethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)C1C(C)C(C)C1C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-15-11(13)9-7(3)8(4)10(9)12(14)16-6-2/h7-10H,5-6H2,1-4H3
InChIKeyXGMFSNFAWJGMQV-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.63
Rot. Bonds4

About diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate

diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate (PubChem CID 121013896) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
PubChem CID121013896
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)C1C(C)C(C)C1C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-15-11(13)9-7(3)8(4)10(9)12(14)16-6-2/h7-10H,5-6H2,1-4H3
InChIKeyXGMFSNFAWJGMQV-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethoxy-3-methylcyclopropane-1-carboxylate
CID 43811021
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate
CID 71480426
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate (CID 121013896) is diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate is CCOC(=O)C1C(C)C(C)C1C(=O)OCC.
What is the InChIKey of diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate?
The InChIKey is XGMFSNFAWJGMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-15-11(13)9-7(3)8(4)10(9)12(14)16-6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate?
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 121013896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).