dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate

C28H42N2O8 — CID 91250628

IUPACdimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.COC(=O)C(=O)C(C)C(=O)OC.Cc1c(C)c(C)c(N2NC(=O)C(C)C2C)c(C)c1C
InChIInChI=1S/C16H24N2O.C7H10O5.C5H8O2/c1-8-9(2)11(4)15(12(5)10(8)3)18-14(7)13(6)16(19)17-18;1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3/h13-14H,1-7H3,(H,17,19);4H,1-3H3;1H2,2-3H3
InChIKeyZQKKFZSREMFNDN-UHFFFAOYSA-N
MW534.65 g/mol
LogP3.38
Rot. Bonds5

About dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate

dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate (PubChem CID 91250628) has the molecular formula C28H42N2O8 and a molecular weight of 534.65 g/mol. Its IUPAC name is dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate
PubChem CID91250628
Molecular FormulaC28H42N2O8
Molecular Weight534.65 g/mol
Exact Mass534.29
IUPAC Namedimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.COC(=O)C(=O)C(C)C(=O)OC.Cc1c(C)c(C)c(N2NC(=O)C(C)C2C)c(C)c1C
InChIInChI=1S/C16H24N2O.C7H10O5.C5H8O2/c1-8-9(2)11(4)15(12(5)10(8)3)18-14(7)13(6)16(19)17-18;1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3/h13-14H,1-7H3,(H,17,19);4H,1-3H3;1H2,2-3H3
InChIKeyZQKKFZSREMFNDN-UHFFFAOYSA-N
XLogP3.38
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

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CID 161087887
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CID 88732958
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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
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CID 69017086
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CID 88602954

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate?
The IUPAC name of 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) is dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate.
What is the SMILES notation for dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate?
The canonical SMILES for dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.COC(=O)C(=O)C(C)C(=O)OC.Cc1c(C)c(C)c(N2NC(=O)C(C)C2C)c(C)c1C.
What is the InChIKey of dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate?
The InChIKey is ZQKKFZSREMFNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C7H10O5.C5H8O2/c1-8-9(2)11(4)15(12(5)10(8)3)18-14(7)13(6)16(19)17-18;1-4(6(9)11-2)5(8)7(10)12-3;1-4(2)5(6)7-3/h13-14H,1-7H3,(H,17,19);4H,1-3H3;1H2,2-3H3.
What are the key properties of dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate?
dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate has a molecular weight of 534.65 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-3-oxobutanedioate;4,5-dimethyl-1-(2,3,4,5,6-pentamethylphenyl)pyrazolidin-3-one;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 91250628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).