diethyl hexanedioate

C10H18O4 — CID 8844

IUPACdiethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
InChIKeyVIZORQUEIQEFRT-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.67
Rot. Bonds7

About diethyl hexanedioate

diethyl hexanedioate (PubChem CID 8844) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is diethyl hexanedioate.

Molecular Properties

Compound Namediethyl hexanedioate
PubChem CID8844
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namediethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
InChIKeyVIZORQUEIQEFRT-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl hexanedioate?
The IUPAC name of diethyl hexanedioate (CID 8844) is diethyl hexanedioate.
What is the SMILES notation for diethyl hexanedioate?
The canonical SMILES for diethyl hexanedioate is CCOC(=O)CCCCC(=O)OCC.
What is the InChIKey of diethyl hexanedioate?
The InChIKey is VIZORQUEIQEFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3.
What are the key properties of diethyl hexanedioate?
diethyl hexanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hexanedioate is sourced from PubChem (CID 8844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).