tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate

C12H18O6 — CID 19761823

IUPACtert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
SMILESCC1OC(=O)C(CC(=O)CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H18O6/c1-7-16-9(11(15)17-7)5-8(13)6-10(14)18-12(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyRLDVKDGSUMJMPA-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.97
Rot. Bonds4

About tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate

tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate (PubChem CID 19761823) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
PubChem CID19761823
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
SMILESCC1OC(=O)C(CC(=O)CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H18O6/c1-7-16-9(11(15)17-7)5-8(13)6-10(14)18-12(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyRLDVKDGSUMJMPA-UHFFFAOYSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate
CID 129072334
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolane-2,3,4-trione
CID 10727338
ethyl 3-[(5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
CID 155932774
Butanoic acid, 4-[2-(1,1-dimethylethyl)-5-oxo-1,3-dioxolan-4-yl]-, methyl ester
CID 567513
Methyl(methyl-2,3,4-tri-O-acetylbetad-galactofuranosid)uronate
CID 6420440
ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 13425321
tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 15099848
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
Tert-butyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
CID 19073721
Ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
CID 19761817
Tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
CID 19761824
Ethyl 2,5-dimethyl-3,4-dioxooxolane-2-carboxylate
CID 53664949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The IUPAC name of tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate (CID 19761823) is tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate is CC1OC(=O)C(CC(=O)CC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The InChIKey is RLDVKDGSUMJMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-7-16-9(11(15)17-7)5-8(13)6-10(14)18-12(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate has a molecular weight of 258.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate is sourced from PubChem (CID 19761823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).