3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate

C17H28O8 — CID 141234633

IUPAC3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H28O8/c1-16(2,3)24-14(20)11(15(21)25-17(4,5)6)9-10(12(18)22-7)13(19)23-8/h10-11H,9H2,1-8H3
InChIKeyWTSXAIZZPOTGTA-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.64
Rot. Bonds6

About 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate

3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate (PubChem CID 141234633) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Name3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
PubChem CID141234633
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H28O8/c1-16(2,3)24-14(20)11(15(21)25-17(4,5)6)9-10(12(18)22-7)13(19)23-8/h10-11H,9H2,1-8H3
InChIKeyWTSXAIZZPOTGTA-UHFFFAOYSA-N
XLogP1.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
CID 174531674
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
ditert-butyl methyl methanetricarboxylate
CID 45278404
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645

Frequently Asked Questions

What is the IUPAC name of 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate?
The IUPAC name of 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate (CID 141234633) is 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate?
The canonical SMILES for 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate is COC(=O)C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate?
The InChIKey is WTSXAIZZPOTGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-16(2,3)24-14(20)11(15(21)25-17(4,5)6)9-10(12(18)22-7)13(19)23-8/h10-11H,9H2,1-8H3.
What are the key properties of 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate?
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 141234633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).