1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate

C16H28O5 — CID 57481297

IUPAC1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate
SMILESCCOC(=O)CCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-6-20-14(18)11-9-7-8-10-13(12(2)17)15(19)21-16(3,4)5/h13H,6-11H2,1-5H3
InChIKeyKEKYALDBUXTEDI-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.05
Rot. Bonds9

About 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate

1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate (PubChem CID 57481297) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate
PubChem CID57481297
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate
SMILESCCOC(=O)CCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-6-20-14(18)11-9-7-8-10-13(12(2)17)15(19)21-16(3,4)5/h13H,6-11H2,1-5H3
InChIKeyKEKYALDBUXTEDI-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate?
The IUPAC name of 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate (CID 57481297) is 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate.
What is the SMILES notation for 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate?
The canonical SMILES for 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate is CCOC(=O)CCCCCC(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate?
The InChIKey is KEKYALDBUXTEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-6-20-14(18)11-9-7-8-10-13(12(2)17)15(19)21-16(3,4)5/h13H,6-11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate?
1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate has a molecular weight of 300.40 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 8-O-ethyl 2-acetyloctanedioate is sourced from PubChem (CID 57481297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).