3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate

C14H22O7 — CID 141468751

IUPAC3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O7/c1-13(2,3)20-11(17)7-9(15)19-10(16)8-12(18)21-14(4,5)6/h7-8H2,1-6H3
InChIKeyJITPDUHVEYEXBV-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.52
Rot. Bonds4

About 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate

3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate (PubChem CID 141468751) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
PubChem CID141468751
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O7/c1-13(2,3)20-11(17)7-9(15)19-10(16)8-12(18)21-14(4,5)6/h7-8H2,1-6H3
InChIKeyJITPDUHVEYEXBV-UHFFFAOYSA-N
XLogP1.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl propanoate;hydrobromide
CID 172778720
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
tert-butyl 2-(methylamino)acetate;hydron;chloride
CID 45382244
tert-butyl 3-oxo-3-(phosphanylamino)propanoate
CID 139519590
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate
CID 175441685
bis(2-chloropropan-2-yl) propanedioate
CID 174722214
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate (CID 141468751) is 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate is CC(C)(C)OC(=O)CC(=O)OC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate?
The InChIKey is JITPDUHVEYEXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-13(2,3)20-11(17)7-9(15)19-10(16)8-12(18)21-14(4,5)6/h7-8H2,1-6H3.
What are the key properties of 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate?
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate has a molecular weight of 302.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate is sourced from PubChem (CID 141468751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).