S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate

C16H26O3S — CID 72701360

IUPACS-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate
SMILESC/C(=C\CC[C@@H](C)CC=O)C(=O)CC(=O)SC(C)(C)C
InChIInChI=1S/C16H26O3S/c1-12(9-10-17)7-6-8-13(2)14(18)11-15(19)20-16(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3/b13-8+/t12-/m1/s1
InChIKeyCYERDBARKCMUBE-FMNNIJNLSA-N
MW298.45 g/mol
LogP3.96
Rot. Bonds8

About S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate

S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate (PubChem CID 72701360) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate.

Molecular Properties

Compound NameS-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate
PubChem CID72701360
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC NameS-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate
SMILESC/C(=C\CC[C@@H](C)CC=O)C(=O)CC(=O)SC(C)(C)C
InChIInChI=1S/C16H26O3S/c1-12(9-10-17)7-6-8-13(2)14(18)11-15(19)20-16(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3/b13-8+/t12-/m1/s1
InChIKeyCYERDBARKCMUBE-FMNNIJNLSA-N
XLogP3.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate?
The IUPAC name of S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate (CID 72701360) is S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate.
What is the SMILES notation for S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate?
The canonical SMILES for S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate is C/C(=C\CC[C@@H](C)CC=O)C(=O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate?
The InChIKey is CYERDBARKCMUBE-FMNNIJNLSA-N. The full InChI is InChI=1S/C16H26O3S/c1-12(9-10-17)7-6-8-13(2)14(18)11-15(19)20-16(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3/b13-8+/t12-/m1/s1.
What are the key properties of S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate?
S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate has a molecular weight of 298.45 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (E,8R)-4,8-dimethyl-3,10-dioxodec-4-enethioate is sourced from PubChem (CID 72701360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).