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

C11H16O6 — CID 139903707

IUPAC4-O-(2-methoxy-2-oxoethyl) 1-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)17-11(14)8(3)5-9(12)16-6-10(13)15-4/h5,7H,6H2,1-4H3/b8-5-
InChIKeyVHQOIOIVIJRNSZ-YVMONPNESA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds5

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

4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate (PubChem CID 139903707) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
PubChem CID139903707
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name4-O-(2-methoxy-2-oxoethyl) 1-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)17-11(14)8(3)5-9(12)16-6-10(13)15-4/h5,7H,6H2,1-4H3/b8-5-
InChIKeyVHQOIOIVIJRNSZ-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

1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903610
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
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
propan-2-yl 2-methoxycarbonyloxyacetate
CID 139642714
bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
The IUPAC name of 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate (CID 139903707) is 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-(2-methoxy-2-oxoethyl) 1-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 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
The InChIKey is VHQOIOIVIJRNSZ-YVMONPNESA-N. The full InChI is InChI=1S/C11H16O6/c1-7(2)17-11(14)8(3)5-9(12)16-6-10(13)15-4/h5,7H,6H2,1-4H3/b8-5-.
What are the key properties of 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate?
4-O-(2-methoxy-2-oxoethyl) 1-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 4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).