4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate

C11H18O6 — CID 90092628

IUPAC4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C11H18O6/c1-11(2,3)10(14)17-7-16-9(13)6-5-8(12)15-4/h5-7H2,1-4H3
InChIKeyMQYQWWHDAIOFAN-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.03
Rot. Bonds5

About 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate

4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate (PubChem CID 90092628) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
PubChem CID90092628
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C11H18O6/c1-11(2,3)10(14)17-7-16-9(13)6-5-8(12)15-4/h5-7H2,1-4H3
InChIKeyMQYQWWHDAIOFAN-UHFFFAOYSA-N
XLogP1.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
CID 123362977
3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate
CID 59031861
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
4-O-ethyl 1-O-methyl butanedioate
CID 522068
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11677249
[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid
CID 11546635

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate (CID 90092628) is 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate is COC(=O)CCC(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate?
The InChIKey is MQYQWWHDAIOFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2,3)10(14)17-7-16-9(13)6-5-8(12)15-4/h5-7H2,1-4H3.
What are the key properties of 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate?
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate has a molecular weight of 246.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate is sourced from PubChem (CID 90092628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).