dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine

C13H20I2O8 — CID 161087887

IUPACdimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
SMILESC=C(C)C(=O)OC.C=O.COC(=O)C(=O)C(C)C(=O)OC.II
InChIInChI=1S/C7H10O5.C5H8O2.CH2O.I2/c1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3;2*1-2/h4H,1-3H3;1H2,2-3H3;1H2;
InChIKeyUGTRDVLTGWDXSI-UHFFFAOYSA-N
MW558.10 g/mol
LogP1.86
Rot. Bonds4

About dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine

dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine (PubChem CID 161087887) has the molecular formula C13H20I2O8 and a molecular weight of 558.10 g/mol. Its IUPAC name is dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine.

Molecular Properties

Compound Namedimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
PubChem CID161087887
Molecular FormulaC13H20I2O8
Molecular Weight558.10 g/mol
Exact Mass557.92
IUPAC Namedimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
SMILESC=C(C)C(=O)OC.C=O.COC(=O)C(=O)C(C)C(=O)OC.II
InChIInChI=1S/C7H10O5.C5H8O2.CH2O.I2/c1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3;2*1-2/h4H,1-3H3;1H2,2-3H3;1H2;
InChIKeyUGTRDVLTGWDXSI-UHFFFAOYSA-N
XLogP1.86
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate
CID 91174955
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate
CID 91250628
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate
CID 174942063
1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate
CID 155284038

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine?
The IUPAC name of dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine (CID 161087887) is dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine.
What is the SMILES notation for dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine?
The canonical SMILES for dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine is C=C(C)C(=O)OC.C=O.COC(=O)C(=O)C(C)C(=O)OC.II.
What is the InChIKey of dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine?
The InChIKey is UGTRDVLTGWDXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5.C5H8O2.CH2O.I2/c1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3;2*1-2/h4H,1-3H3;1H2,2-3H3;1H2;.
What are the key properties of dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine?
dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine has a molecular weight of 558.10 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine is sourced from PubChem (CID 161087887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).