dimethyl 2,2-di(propan-2-yl)propanedioate

C11H20O4 — CID 22899345

IUPACdimethyl 2,2-di(propan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)(C(C)C)C(C)C
InChIInChI=1S/C11H20O4/c1-7(2)11(8(3)4,9(12)14-5)10(13)15-6/h7-8H,1-6H3
InChIKeyZDVINVCPAJIENT-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.63
Rot. Bonds4

About dimethyl 2,2-di(propan-2-yl)propanedioate

dimethyl 2,2-di(propan-2-yl)propanedioate (PubChem CID 22899345) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is dimethyl 2,2-di(propan-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-di(propan-2-yl)propanedioate
PubChem CID22899345
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namedimethyl 2,2-di(propan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)(C(C)C)C(C)C
InChIInChI=1S/C11H20O4/c1-7(2)11(8(3)4,9(12)14-5)10(13)15-6/h7-8H,1-6H3
InChIKeyZDVINVCPAJIENT-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.63
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 2-carbamoyl-3-methyl-2-propan-2-ylbutanoate
CID 3507009
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
methyl 2,3-dimethyl-2-(propan-2-ylamino)butanoate
CID 62488791
methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl (2R)-2-(methoxycarbonylamino)-2,3-dimethylbutanoate
CID 160630630
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
methyl (2R)-2-amino-2-isocyano-3-methylbutanoate
CID 21337399

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-di(propan-2-yl)propanedioate?
The IUPAC name of dimethyl 2,2-di(propan-2-yl)propanedioate (CID 22899345) is dimethyl 2,2-di(propan-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2,2-di(propan-2-yl)propanedioate?
The canonical SMILES for dimethyl 2,2-di(propan-2-yl)propanedioate is COC(=O)C(C(=O)OC)(C(C)C)C(C)C.
What is the InChIKey of dimethyl 2,2-di(propan-2-yl)propanedioate?
The InChIKey is ZDVINVCPAJIENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)11(8(3)4,9(12)14-5)10(13)15-6/h7-8H,1-6H3.
What are the key properties of dimethyl 2,2-di(propan-2-yl)propanedioate?
dimethyl 2,2-di(propan-2-yl)propanedioate has a molecular weight of 216.28 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 dimethyl 2,2-di(propan-2-yl)propanedioate is sourced from PubChem (CID 22899345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).