1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate

C15H28O4 — CID 91718035

IUPAC1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC
InChIInChI=1S/C15H28O4/c1-4-7-9-13(5-2)12-19-15(17)11-8-10-14(16)18-6-3/h13H,4-12H2,1-3H3
InChIKeyBVVOABLMFYLMOB-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds11

About 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate

1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate (PubChem CID 91718035) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate
PubChem CID91718035
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC
InChIInChI=1S/C15H28O4/c1-4-7-9-13(5-2)12-19-15(17)11-8-10-14(16)18-6-3/h13H,4-12H2,1-3H3
InChIKeyBVVOABLMFYLMOB-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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate (CID 91718035) is 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate?
The InChIKey is BVVOABLMFYLMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-7-9-13(5-2)12-19-15(17)11-8-10-14(16)18-6-3/h13H,4-12H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate?
1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate 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 1-O-ethyl 5-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91718035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).