dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate

C13H20O6 — CID 604949

IUPACdimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C1OC(C2CCCCC2)OC1C(=O)OC
InChIInChI=1S/C13H20O6/c1-16-11(14)9-10(12(15)17-2)19-13(18-9)8-6-4-3-5-7-8/h8-10,13H,3-7H2,1-2H3
InChIKeyDTJMDVHGJLMAEK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.02
Rot. Bonds3

About dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 604949) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID604949
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C1OC(C2CCCCC2)OC1C(=O)OC
InChIInChI=1S/C13H20O6/c1-16-11(14)9-10(12(15)17-2)19-13(18-9)8-6-4-3-5-7-8/h8-10,13H,3-7H2,1-2H3
InChIKeyDTJMDVHGJLMAEK-UHFFFAOYSA-N
XLogP1.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate (CID 604949) is dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate is COC(=O)C1OC(C2CCCCC2)OC1C(=O)OC.
What is the InChIKey of dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is DTJMDVHGJLMAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-16-11(14)9-10(12(15)17-2)19-13(18-9)8-6-4-3-5-7-8/h8-10,13H,3-7H2,1-2H3.
What are the key properties of dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 604949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).