tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate

C12H18O8 — CID 2192496

IUPACtetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(C(=O)OC)C(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O8/c1-6(7(9(13)17-2)10(14)18-3)8(11(15)19-4)12(16)20-5/h6-8H,1-5H3
InChIKeyHBESQLIEUULRDL-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.45
Rot. Bonds6

About tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate

tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate (PubChem CID 2192496) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
PubChem CID2192496
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Nametetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(C(=O)OC)C(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O8/c1-6(7(9(13)17-2)10(14)18-3)8(11(15)19-4)12(16)20-5/h6-8H,1-5H3
InChIKeyHBESQLIEUULRDL-UHFFFAOYSA-N
XLogP-0.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
CID 132566153
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-aminopropanoate
CID 159707893
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate
CID 15706690
dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
CID 131844171
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
methyl 2-methoxypropanoate;hydrochloride
CID 174449160

Frequently Asked Questions

What is the IUPAC name of tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate?
The IUPAC name of tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate (CID 2192496) is tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate is COC(=O)C(C(=O)OC)C(C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate?
The InChIKey is HBESQLIEUULRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(7(9(13)17-2)10(14)18-3)8(11(15)19-4)12(16)20-5/h6-8H,1-5H3.
What are the key properties of tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate?
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate has a molecular weight of 290.27 g/mol, XLogP of -0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 2192496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).