dimethyl 2-methylcyclobutane-1,1-dicarboxylate

C9H14O4 — CID 574749

IUPACdimethyl 2-methylcyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC1C
InChIInChI=1S/C9H14O4/c1-6-4-5-9(6,7(10)12-2)8(11)13-3/h6H,4-5H2,1-3H3
InChIKeyOQTZRIUJDWUIFM-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.75
Rot. Bonds2

About dimethyl 2-methylcyclobutane-1,1-dicarboxylate

dimethyl 2-methylcyclobutane-1,1-dicarboxylate (PubChem CID 574749) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-methylcyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methylcyclobutane-1,1-dicarboxylate
PubChem CID574749
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-methylcyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC1C
InChIInChI=1S/C9H14O4/c1-6-4-5-9(6,7(10)12-2)8(11)13-3/h6H,4-5H2,1-3H3
InChIKeyOQTZRIUJDWUIFM-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(cyclopentylamino)-2-methylcyclopentane-1-carboxylate
CID 65045135
methyl 1-hydroxy-2,4-dimethylcyclohexane-1-carboxylate
CID 64756046
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 81320916
dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate
CID 132544218
trans-dimethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-methylcyclopentane-1,1-dicarboxylate
CID 102278456
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methyl 1-hydroxy-3,4-dimethylcyclohexane-1-carboxylate
CID 64744701
dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate
CID 102082195
1-[(2S)-2-methyl-1-(methylamino)cyclobutyl]ethanone
CID 146800799
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylcyclobutane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-methylcyclobutane-1,1-dicarboxylate (CID 574749) is dimethyl 2-methylcyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-methylcyclobutane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-methylcyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC1C.
What is the InChIKey of dimethyl 2-methylcyclobutane-1,1-dicarboxylate?
The InChIKey is OQTZRIUJDWUIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-4-5-9(6,7(10)12-2)8(11)13-3/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-methylcyclobutane-1,1-dicarboxylate?
dimethyl 2-methylcyclobutane-1,1-dicarboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylcyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 574749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).