dimethyl 2-acetyloxy-2-methylpropanedioate

C8H12O6 — CID 87273644

IUPACdimethyl 2-acetyloxy-2-methylpropanedioate
SMILESCOC(=O)C(C)(OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O6/c1-5(9)14-8(2,6(10)12-3)7(11)13-4/h1-4H3
InChIKeyPJDRFVIDLNKCSW-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.35
Rot. Bonds3

About dimethyl 2-acetyloxy-2-methylpropanedioate

dimethyl 2-acetyloxy-2-methylpropanedioate (PubChem CID 87273644) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is dimethyl 2-acetyloxy-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyloxy-2-methylpropanedioate
PubChem CID87273644
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namedimethyl 2-acetyloxy-2-methylpropanedioate
SMILESCOC(=O)C(C)(OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O6/c1-5(9)14-8(2,6(10)12-3)7(11)13-4/h1-4H3
InChIKeyPJDRFVIDLNKCSW-UHFFFAOYSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
(1,3-diacetamido-2-methyl-1,3-dioxopropan-2-yl) acetate
CID 3017653
methyl 2-acetyloxy-2,4-dimethylpentanoate
CID 166684864
tert-butyl acetate
CID 159704758
[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate
CID 101392799
ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
CID 88995879
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
methyl acetate;ruthenium
CID 160799101
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyloxy-2-methylpropanedioate?
The IUPAC name of dimethyl 2-acetyloxy-2-methylpropanedioate (CID 87273644) is dimethyl 2-acetyloxy-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-acetyloxy-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-acetyloxy-2-methylpropanedioate is COC(=O)C(C)(OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetyloxy-2-methylpropanedioate?
The InChIKey is PJDRFVIDLNKCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-5(9)14-8(2,6(10)12-3)7(11)13-4/h1-4H3.
What are the key properties of dimethyl 2-acetyloxy-2-methylpropanedioate?
dimethyl 2-acetyloxy-2-methylpropanedioate has a molecular weight of 204.18 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyloxy-2-methylpropanedioate is sourced from PubChem (CID 87273644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).