1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate

C16H28O5S — CID 57481339

IUPAC1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate
SMILESCCOC(=O)CCCCC(C(=O)CSC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5S/c1-6-20-14(18)10-8-7-9-12(13(17)11-22-5)15(19)21-16(2,3)4/h12H,6-11H2,1-5H3
InChIKeyMYRMPAPXSOUGBB-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.00
Rot. Bonds10

About 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate

1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate (PubChem CID 57481339) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate
PubChem CID57481339
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Name1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate
SMILESCCOC(=O)CCCCC(C(=O)CSC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5S/c1-6-20-14(18)10-8-7-9-12(13(17)11-22-5)15(19)21-16(2,3)4/h12H,6-11H2,1-5H3
InChIKeyMYRMPAPXSOUGBB-UHFFFAOYSA-N
XLogP3.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate?
The IUPAC name of 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate (CID 57481339) is 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate.
What is the SMILES notation for 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate?
The canonical SMILES for 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate is CCOC(=O)CCCCC(C(=O)CSC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate?
The InChIKey is MYRMPAPXSOUGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5S/c1-6-20-14(18)10-8-7-9-12(13(17)11-22-5)15(19)21-16(2,3)4/h12H,6-11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate?
1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate has a molecular weight of 332.46 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-ethyl 2-(2-methylsulfanylacetyl)heptanedioate is sourced from PubChem (CID 57481339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).