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

C13H22O6 — CID 604911

IUPACdimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1
InChIInChI=1S/C13H22O6/c1-4-5-6-7-8-9-18-10(12(14)16-2)11(19-9)13(15)17-3/h9-11H,4-8H2,1-3H3
InChIKeyBJUATPWUFGPDEF-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.41
Rot. Bonds7

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

dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 604911) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID604911
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namedimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1
InChIInChI=1S/C13H22O6/c1-4-5-6-7-8-9-18-10(12(14)16-2)11(19-9)13(15)17-3/h9-11H,4-8H2,1-3H3
InChIKeyBJUATPWUFGPDEF-UHFFFAOYSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate (CID 604911) is dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate is CCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1.
What is the InChIKey of dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is BJUATPWUFGPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-5-6-7-8-9-18-10(12(14)16-2)11(19-9)13(15)17-3/h9-11H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 274.31 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 604911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).