dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate

C16H26O9 — CID 91174955

IUPACdimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate
SMILESC=C(C)C(=O)OC.CCC(=O)OC.COC(=O)C(=O)C(C)C(=O)OC
InChIInChI=1S/C7H10O5.C5H8O2.C4H8O2/c1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3;1-3-4(5)6-2/h4H,1-3H3;1H2,2-3H3;3H2,1-2H3
InChIKeySXSHDGISZOQKDB-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.84
Rot. Bonds5

About dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate

dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate (PubChem CID 91174955) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate.

Molecular Properties

Compound Namedimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate
PubChem CID91174955
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Namedimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate
SMILESC=C(C)C(=O)OC.CCC(=O)OC.COC(=O)C(=O)C(C)C(=O)OC
InChIInChI=1S/C7H10O5.C5H8O2.C4H8O2/c1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3;1-3-4(5)6-2/h4H,1-3H3;1H2,2-3H3;3H2,1-2H3
InChIKeySXSHDGISZOQKDB-UHFFFAOYSA-N
XLogP0.84
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
CID 161087887
formaldehyde;methyl 2-methylprop-2-enoate;methyl propanoate;hydrate
CID 20535483
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
CID 175091133
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate?
The IUPAC name of dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate (CID 91174955) is dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate.
What is the SMILES notation for dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate?
The canonical SMILES for dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate is C=C(C)C(=O)OC.CCC(=O)OC.COC(=O)C(=O)C(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate?
The InChIKey is SXSHDGISZOQKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5.C5H8O2.C4H8O2/c1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3;1-3-4(5)6-2/h4H,1-3H3;1H2,2-3H3;3H2,1-2H3.
What are the key properties of dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate?
dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate has a molecular weight of 362.38 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate is sourced from PubChem (CID 91174955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).