tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate

C12H22O2S — CID 129173695

IUPACtert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate
SMILESC/C=C(\C=C/C(C)C)S(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2S/c1-7-11(9-8-10(2)3)15(13)14-12(4,5)6/h7-10H,1-6H3/b9-8-,11-7+
InChIKeyMUZZTVPYMYYQHW-NVKZJLNYSA-N
MW230.37 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate

tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate (PubChem CID 129173695) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate.

Molecular Properties

Compound Nametert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate
PubChem CID129173695
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Nametert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate
SMILESC/C=C(\C=C/C(C)C)S(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2S/c1-7-11(9-8-10(2)3)15(13)14-12(4,5)6/h7-10H,1-6H3/b9-8-,11-7+
InChIKeyMUZZTVPYMYYQHW-NVKZJLNYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate?
The IUPAC name of tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate (CID 129173695) is tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate.
What is the SMILES notation for tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate?
The canonical SMILES for tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate is C/C=C(\C=C/C(C)C)S(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate?
The InChIKey is MUZZTVPYMYYQHW-NVKZJLNYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-7-11(9-8-10(2)3)15(13)14-12(4,5)6/h7-10H,1-6H3/b9-8-,11-7+.
What are the key properties of tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate?
tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate has a molecular weight of 230.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate is sourced from PubChem (CID 129173695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).