2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate

C11H18O2S — CID 12614308

IUPAC2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate
SMILESC=C(C)C#CC(OS(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O2S/c1-9(2)7-8-10(11(3,4)5)13-14(6)12/h10H,1H2,2-6H3
InChIKeyGKDYQLZENYQOIM-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.29
Rot. Bonds2

About 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate

2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate (PubChem CID 12614308) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate.

Molecular Properties

Compound Name2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate
PubChem CID12614308
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate
SMILESC=C(C)C#CC(OS(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O2S/c1-9(2)7-8-10(11(3,4)5)13-14(6)12/h10H,1H2,2-6H3
InChIKeyGKDYQLZENYQOIM-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate?
The IUPAC name of 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate (CID 12614308) is 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate.
What is the SMILES notation for 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate?
The canonical SMILES for 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate is C=C(C)C#CC(OS(C)=O)C(C)(C)C.
What is the InChIKey of 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate?
The InChIKey is GKDYQLZENYQOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-9(2)7-8-10(11(3,4)5)13-14(6)12/h10H,1H2,2-6H3.
What are the key properties of 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate?
2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate has a molecular weight of 214.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethylhept-6-en-4-yn-3-yl methanesulfinate is sourced from PubChem (CID 12614308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).