diethyl 2-hexylpentanedioate

C15H28O4 — CID 102045137

IUPACdiethyl 2-hexylpentanedioate
SMILESCCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H28O4/c1-4-7-8-9-10-13(15(17)19-6-3)11-12-14(16)18-5-2/h13H,4-12H2,1-3H3
InChIKeyFEBFESZOJJZNIY-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds11

About diethyl 2-hexylpentanedioate

diethyl 2-hexylpentanedioate (PubChem CID 102045137) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is diethyl 2-hexylpentanedioate.

Molecular Properties

Compound Namediethyl 2-hexylpentanedioate
PubChem CID102045137
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namediethyl 2-hexylpentanedioate
SMILESCCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H28O4/c1-4-7-8-9-10-13(15(17)19-6-3)11-12-14(16)18-5-2/h13H,4-12H2,1-3H3
InChIKeyFEBFESZOJJZNIY-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
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 2-hexylpentanedioate?
The IUPAC name of diethyl 2-hexylpentanedioate (CID 102045137) is diethyl 2-hexylpentanedioate.
What is the SMILES notation for diethyl 2-hexylpentanedioate?
The canonical SMILES for diethyl 2-hexylpentanedioate is CCCCCCC(CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hexylpentanedioate?
The InChIKey is FEBFESZOJJZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-7-8-9-10-13(15(17)19-6-3)11-12-14(16)18-5-2/h13H,4-12H2,1-3H3.
What are the key properties of diethyl 2-hexylpentanedioate?
diethyl 2-hexylpentanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hexylpentanedioate is sourced from PubChem (CID 102045137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).