1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate

C11H16O6 — CID 139903610

IUPAC1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
SMILESCOC(=O)COC(=O)/C(C)=C\C(=O)OC(C)C
InChIInChI=1S/C11H16O6/c1-7(2)17-9(12)5-8(3)11(14)16-6-10(13)15-4/h5,7H,6H2,1-4H3/b8-5-
InChIKeyMVSFSWFRNLWUDG-YVMONPNESA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds5

About 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate

1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate (PubChem CID 139903610) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
PubChem CID139903610
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
SMILESCOC(=O)COC(=O)/C(C)=C\C(=O)OC(C)C
InChIInChI=1S/C11H16O6/c1-7(2)17-9(12)5-8(3)11(14)16-6-10(13)15-4/h5,7H,6H2,1-4H3/b8-5-
InChIKeyMVSFSWFRNLWUDG-YVMONPNESA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903707
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
CID 23256018
propan-2-yl 2-methoxycarbonyloxyacetate
CID 139642714
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
CID 11024798
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
propan-2-yl (E)-3-acetamidobut-2-enoate
CID 10750015

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
The IUPAC name of 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate (CID 139903610) is 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate is COC(=O)COC(=O)/C(C)=C\C(=O)OC(C)C.
What is the InChIKey of 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
The InChIKey is MVSFSWFRNLWUDG-YVMONPNESA-N. The full InChI is InChI=1S/C11H16O6/c1-7(2)17-9(12)5-8(3)11(14)16-6-10(13)15-4/h5,7H,6H2,1-4H3/b8-5-.
What are the key properties of 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).