5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate

C16H28O5 — CID 22979648

IUPAC5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCOC(=O)C(C)CC(C)(CC)C(=O)OC1CCCCO1
InChIInChI=1S/C16H28O5/c1-5-16(4,11-12(3)14(17)19-6-2)15(18)21-13-9-7-8-10-20-13/h12-13H,5-11H2,1-4H3
InChIKeyLOEQOCMDTZSWIF-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.06
Rot. Bonds7

About 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate

5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 22979648) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate
PubChem CID22979648
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCOC(=O)C(C)CC(C)(CC)C(=O)OC1CCCCO1
InChIInChI=1S/C16H28O5/c1-5-16(4,11-12(3)14(17)19-6-2)15(18)21-13-9-7-8-10-20-13/h12-13H,5-11H2,1-4H3
InChIKeyLOEQOCMDTZSWIF-UHFFFAOYSA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate (CID 22979648) is 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate is CCOC(=O)C(C)CC(C)(CC)C(=O)OC1CCCCO1.
What is the InChIKey of 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is LOEQOCMDTZSWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-5-16(4,11-12(3)14(17)19-6-2)15(18)21-13-9-7-8-10-20-13/h12-13H,5-11H2,1-4H3.
What are the key properties of 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate?
5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 300.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-(oxan-2-yl) 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 22979648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).