dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate

C17H30O6 — CID 139480589

IUPACdimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate
SMILESCOC(=O)C1(CC(C)(C)O)COCC(C(=O)OC)(C(C)(C)C)C1
InChIInChI=1S/C17H30O6/c1-14(2,3)17(13(19)22-7)9-16(10-23-11-17,12(18)21-6)8-15(4,5)20/h20H,8-11H2,1-7H3
InChIKeyCHHKCLYECPCLQQ-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.93
Rot. Bonds4

About dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate

dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate (PubChem CID 139480589) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate
PubChem CID139480589
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Namedimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate
SMILESCOC(=O)C1(CC(C)(C)O)COCC(C(=O)OC)(C(C)(C)C)C1
InChIInChI=1S/C17H30O6/c1-14(2,3)17(13(19)22-7)9-16(10-23-11-17,12(18)21-6)8-15(4,5)20/h20H,8-11H2,1-7H3
InChIKeyCHHKCLYECPCLQQ-UHFFFAOYSA-N
XLogP1.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate?
The IUPAC name of dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate (CID 139480589) is dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate?
The canonical SMILES for dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate is COC(=O)C1(CC(C)(C)O)COCC(C(=O)OC)(C(C)(C)C)C1.
What is the InChIKey of dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate?
The InChIKey is CHHKCLYECPCLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-14(2,3)17(13(19)22-7)9-16(10-23-11-17,12(18)21-6)8-15(4,5)20/h20H,8-11H2,1-7H3.
What are the key properties of dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate?
dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate has a molecular weight of 330.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate is sourced from PubChem (CID 139480589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).