1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate

C14H24O6 — CID 13042474

IUPAC1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
SMILESCOC(=O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O6/c1-13(2,3)19-11(16)9(8-10(15)18-7)12(17)20-14(4,5)6/h9H,8H2,1-7H3
InChIKeyBKBMNGKEUBEUIQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.85
Rot. Bonds4

About 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate

1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate (PubChem CID 13042474) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
PubChem CID13042474
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
SMILESCOC(=O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O6/c1-13(2,3)19-11(16)9(8-10(15)18-7)12(17)20-14(4,5)6/h9H,8H2,1-7H3
InChIKeyBKBMNGKEUBEUIQ-UHFFFAOYSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
CID 68597231
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
CID 174531674
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ditert-butyl methyl methanetricarboxylate
CID 45278404

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate (CID 13042474) is 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate is COC(=O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate?
The InChIKey is BKBMNGKEUBEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-13(2,3)19-11(16)9(8-10(15)18-7)12(17)20-14(4,5)6/h9H,8H2,1-7H3.
What are the key properties of 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate?
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 13042474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).