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

C14H24O6 — CID 604893

IUPACdimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1
InChIInChI=1S/C14H24O6/c1-4-5-6-7-8-9-10-19-11(13(15)17-2)12(20-10)14(16)18-3/h10-12H,4-9H2,1-3H3
InChIKeyQQSZKYOTYKNHAU-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.80
Rot. Bonds8

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

dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 604893) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID604893
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namedimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1
InChIInChI=1S/C14H24O6/c1-4-5-6-7-8-9-10-19-11(13(15)17-2)12(20-10)14(16)18-3/h10-12H,4-9H2,1-3H3
InChIKeyQQSZKYOTYKNHAU-UHFFFAOYSA-N
XLogP1.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.80
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-heptyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate (CID 604893) is dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate is CCCCCCCC1OC(C(=O)OC)C(C(=O)OC)O1.
What is the InChIKey of dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is QQSZKYOTYKNHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-5-6-7-8-9-10-19-11(13(15)17-2)12(20-10)14(16)18-3/h10-12H,4-9H2,1-3H3.
What are the key properties of dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-heptyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 604893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).