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

C15H26O6 — CID 604890

IUPACdimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1
InChIInChI=1S/C15H26O6/c1-4-5-6-7-8-9-10-11-20-12(14(16)18-2)13(21-11)15(17)19-3/h11-13H,4-10H2,1-3H3
InChIKeyJNEVESCIYPGAKE-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.19
Rot. Bonds9

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

dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 604890) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID604890
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namedimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1
InChIInChI=1S/C15H26O6/c1-4-5-6-7-8-9-10-11-20-12(14(16)18-2)13(21-11)15(17)19-3/h11-13H,4-10H2,1-3H3
InChIKeyJNEVESCIYPGAKE-UHFFFAOYSA-N
XLogP2.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.19
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-octyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate (CID 604890) is dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate is CCCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1.
What is the InChIKey of dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is JNEVESCIYPGAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-4-5-6-7-8-9-10-11-20-12(14(16)18-2)13(21-11)15(17)19-3/h11-13H,4-10H2,1-3H3.
What are the key properties of dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-octyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 604890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).