diethyl 4,4-diethoxyheptanedioate

C15H28O6 — CID 59487222

IUPACdiethyl 4,4-diethoxyheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)(OCC)OCC
InChIInChI=1S/C15H28O6/c1-5-18-13(16)9-11-15(20-7-3,21-8-4)12-10-14(17)19-6-2/h5-12H2,1-4H3
InChIKeyFNNNIAITQCBPEL-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.44
Rot. Bonds12

About diethyl 4,4-diethoxyheptanedioate

diethyl 4,4-diethoxyheptanedioate (PubChem CID 59487222) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is diethyl 4,4-diethoxyheptanedioate.

Molecular Properties

Compound Namediethyl 4,4-diethoxyheptanedioate
PubChem CID59487222
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Namediethyl 4,4-diethoxyheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)(OCC)OCC
InChIInChI=1S/C15H28O6/c1-5-18-13(16)9-11-15(20-7-3,21-8-4)12-10-14(17)19-6-2/h5-12H2,1-4H3
InChIKeyFNNNIAITQCBPEL-UHFFFAOYSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,4-diethoxyheptanedioate?
The IUPAC name of diethyl 4,4-diethoxyheptanedioate (CID 59487222) is diethyl 4,4-diethoxyheptanedioate.
What is the SMILES notation for diethyl 4,4-diethoxyheptanedioate?
The canonical SMILES for diethyl 4,4-diethoxyheptanedioate is CCOC(=O)CCC(CCC(=O)OCC)(OCC)OCC.
What is the InChIKey of diethyl 4,4-diethoxyheptanedioate?
The InChIKey is FNNNIAITQCBPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-5-18-13(16)9-11-15(20-7-3,21-8-4)12-10-14(17)19-6-2/h5-12H2,1-4H3.
What are the key properties of diethyl 4,4-diethoxyheptanedioate?
diethyl 4,4-diethoxyheptanedioate has a molecular weight of 304.38 g/mol, XLogP of 2.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4-diethoxyheptanedioate is sourced from PubChem (CID 59487222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).