tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate

C33H56O12 — CID 158748387

IUPACtert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
SMILESC=CC(=O)OC(C)(C)C.CCOC(=O)C(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)C(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C20H34O7.C7H12O2.C6H10O3/c1-9-25-17(24)20(14(2)21,12-10-15(22)26-18(3,4)5)13-11-16(23)27-19(6,7)8;1-5-6(8)9-7(2,3)4;1-3-9-6(8)4-5(2)7/h9-13H2,1-8H3;5H,1H2,2-4H3;3-4H2,1-2H3
InChIKeyINDVHOALIZKZOH-UHFFFAOYSA-N
MW644.80 g/mol
LogP5.41
Rot. Bonds13

About tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate

tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate (PubChem CID 158748387) has the molecular formula C33H56O12 and a molecular weight of 644.80 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
PubChem CID158748387
Molecular FormulaC33H56O12
Molecular Weight644.80 g/mol
Exact Mass644.38
IUPAC Nametert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
SMILESC=CC(=O)OC(C)(C)C.CCOC(=O)C(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)C(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C20H34O7.C7H12O2.C6H10O3/c1-9-25-17(24)20(14(2)21,12-10-15(22)26-18(3,4)5)13-11-16(23)27-19(6,7)8;1-5-6(8)9-7(2,3)4;1-3-9-6(8)4-5(2)7/h9-13H2,1-8H3;5H,1H2,2-4H3;3-4H2,1-2H3
InChIKeyINDVHOALIZKZOH-UHFFFAOYSA-N
XLogP5.41
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 59379790
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
CID 174823167
1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate
CID 89319202
N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde
CID 159027774
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl prop-2-enoate
CID 158231977
ethyl 2-hydroxy-2-prop-2-enoyloxypropanoate
CID 90238503
3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 21079449
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate?
The IUPAC name of tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate (CID 158748387) is tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate.
What is the SMILES notation for tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate?
The canonical SMILES for tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate is C=CC(=O)OC(C)(C)C.CCOC(=O)C(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)C(C)=O.CCOC(=O)CC(C)=O.
What is the InChIKey of tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate?
The InChIKey is INDVHOALIZKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7.C7H12O2.C6H10O3/c1-9-25-17(24)20(14(2)21,12-10-15(22)26-18(3,4)5)13-11-16(23)27-19(6,7)8;1-5-6(8)9-7(2,3)4;1-3-9-6(8)4-5(2)7/h9-13H2,1-8H3;5H,1H2,2-4H3;3-4H2,1-2H3.
What are the key properties of tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate?
tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate has a molecular weight of 644.80 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate is sourced from PubChem (CID 158748387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).