dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate

C12H20O5 — CID 71567746

IUPACdimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C12H20O5/c1-12(2,3)10(14)8(11(15)17-5)6-7-9(13)16-4/h8H,6-7H2,1-5H3
InChIKeyHWINGFJBDCICPW-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.34
Rot. Bonds5

About dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate

dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate (PubChem CID 71567746) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
PubChem CID71567746
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C12H20O5/c1-12(2,3)10(14)8(11(15)17-5)6-7-9(13)16-4/h8H,6-7H2,1-5H3
InChIKeyHWINGFJBDCICPW-UHFFFAOYSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid
CID 175166085
dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate
CID 90874854
methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate
CID 12846924
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
trimethyl 3-methoxypentane-1,1,5-tricarboxylate
CID 57083652
methyl 4-amino-5,5-difluoropentanoate;hydrochloride
CID 105455860
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-amino-4-bromobutanoate
CID 175158187
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate?
The IUPAC name of dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate (CID 71567746) is dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate.
What is the SMILES notation for dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate?
The canonical SMILES for dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate is COC(=O)CCC(C(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate?
The InChIKey is HWINGFJBDCICPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2,3)10(14)8(11(15)17-5)6-7-9(13)16-4/h8H,6-7H2,1-5H3.
What are the key properties of dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate?
dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate is sourced from PubChem (CID 71567746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).