(2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate

C20H30O5 — CID 169221776

IUPAC(2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate
SMILESC=C(C)C(=O)C(C)(CCC)C(=O)OC(=O)C(C)(CCC)C(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-9-11-19(7,15(21)13(3)4)17(23)25-18(24)20(8,12-10-2)16(22)14(5)6/h3,5,9-12H2,1-2,4,6-8H3
InChIKeyMGBFICJZUBZQFJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.96
Rot. Bonds10

About (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate

(2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate (PubChem CID 169221776) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate.

Molecular Properties

Compound Name(2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate
PubChem CID169221776
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate
SMILESC=C(C)C(=O)C(C)(CCC)C(=O)OC(=O)C(C)(CCC)C(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-9-11-19(7,15(21)13(3)4)17(23)25-18(24)20(8,12-10-2)16(22)14(5)6/h3,5,9-12H2,1-2,4,6-8H3
InChIKeyMGBFICJZUBZQFJ-UHFFFAOYSA-N
XLogP3.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
Diethyl bis(2-methylprop-2-en-1-yl)propanedioate
CID 240537
Tert-butyl 4,4,5-trimethyl-3-oxohex-5-enoate
CID 10398798
tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate
CID 134861688
Ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
CID 13025252
Ethyl-2-acetyl-2,4-dimethyl-4-pentenoate
CID 14508126
Ethyl 2-acetyl-4-methyl-3-oxopent-4-enoate
CID 53635009
Propyl 2-acetyl-4-methyl-3-oxopent-4-enoate
CID 54282161
Diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate
CID 59364905
Methyl 2,2,4-trimethyl-3-oxopent-4-enoate
CID 88880340
2-Acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid
CID 91462221
Ethyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate;ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
CID 160201172

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate?
The IUPAC name of (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate (CID 169221776) is (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate.
What is the SMILES notation for (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate?
The canonical SMILES for (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate is C=C(C)C(=O)C(C)(CCC)C(=O)OC(=O)C(C)(CCC)C(=O)C(=C)C.
What is the InChIKey of (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate?
The InChIKey is MGBFICJZUBZQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-9-11-19(7,15(21)13(3)4)17(23)25-18(24)20(8,12-10-2)16(22)14(5)6/h3,5,9-12H2,1-2,4,6-8H3.
What are the key properties of (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate?
(2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate is sourced from PubChem (CID 169221776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).