dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate

C16H28O5 — CID 166663680

IUPACdimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate
SMILESCOC(=O)C1(CC(C)C)COCC(C(=O)OC)(C(C)C)C1
InChIInChI=1S/C16H28O5/c1-11(2)7-15(13(17)19-5)8-16(12(3)4,10-21-9-15)14(18)20-6/h11-12H,7-10H2,1-6H3
InChIKeyIIPFATMDFAYCRK-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.43
Rot. Bonds5

About dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate

dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate (PubChem CID 166663680) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate
PubChem CID166663680
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Namedimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate
SMILESCOC(=O)C1(CC(C)C)COCC(C(=O)OC)(C(C)C)C1
InChIInChI=1S/C16H28O5/c1-11(2)7-15(13(17)19-5)8-16(12(3)4,10-21-9-15)14(18)20-6/h11-12H,7-10H2,1-6H3
InChIKeyIIPFATMDFAYCRK-UHFFFAOYSA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate (CID 166663680) is dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate is COC(=O)C1(CC(C)C)COCC(C(=O)OC)(C(C)C)C1.
What is the InChIKey of dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate?
The InChIKey is IIPFATMDFAYCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-11(2)7-15(13(17)19-5)8-16(12(3)4,10-21-9-15)14(18)20-6/h11-12H,7-10H2,1-6H3.
What are the key properties of dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate?
dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate has a molecular weight of 300.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methylpropyl)-5-propan-2-yloxane-3,5-dicarboxylate is sourced from PubChem (CID 166663680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).