dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate

C13H22O4 — CID 545084

IUPACdimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C13H22O4/c1-13(2,3)8-6-9(11(14)16-4)10(7-8)12(15)17-5/h8-10H,6-7H2,1-5H3
InChIKeyATXYRULYGUXKCA-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.02
Rot. Bonds2

About dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate

dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate (PubChem CID 545084) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
PubChem CID545084
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C13H22O4/c1-13(2,3)8-6-9(11(14)16-4)10(7-8)12(15)17-5/h8-10H,6-7H2,1-5H3
InChIKeyATXYRULYGUXKCA-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 56689736
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
methyl 5-tert-butylpiperidine-3-carboxylate;hydrochloride
CID 167994766
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
cis-methyl (1S,2S)-2-(aminomethyl)cyclobutane-1-carboxylate
CID 55285846
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate (CID 545084) is dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate is COC(=O)C1CC(C(C)(C)C)CC1C(=O)OC.
What is the InChIKey of dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate?
The InChIKey is ATXYRULYGUXKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-13(2,3)8-6-9(11(14)16-4)10(7-8)12(15)17-5/h8-10H,6-7H2,1-5H3.
What are the key properties of dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate?
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 545084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).