methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate

C10H18O4S — CID 21027169

IUPACmethyl (E)-6-methyl-2-methylsulfonylhept-4-enoate
SMILESCOC(=O)C(C/C=C/C(C)C)S(C)(=O)=O
InChIInChI=1S/C10H18O4S/c1-8(2)6-5-7-9(10(11)14-3)15(4,12)13/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyHVXMSWMYIDGPLY-AATRIKPKSA-N
MW234.32 g/mol
LogP1.17
Rot. Bonds5

About methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate

methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate (PubChem CID 21027169) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-methyl-2-methylsulfonylhept-4-enoate
PubChem CID21027169
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl (E)-6-methyl-2-methylsulfonylhept-4-enoate
SMILESCOC(=O)C(C/C=C/C(C)C)S(C)(=O)=O
InChIInChI=1S/C10H18O4S/c1-8(2)6-5-7-9(10(11)14-3)15(4,12)13/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyHVXMSWMYIDGPLY-AATRIKPKSA-N
XLogP1.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate?
The IUPAC name of methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate (CID 21027169) is methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate.
What is the SMILES notation for methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate?
The canonical SMILES for methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate is COC(=O)C(C/C=C/C(C)C)S(C)(=O)=O.
What is the InChIKey of methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate?
The InChIKey is HVXMSWMYIDGPLY-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18O4S/c1-8(2)6-5-7-9(10(11)14-3)15(4,12)13/h5-6,8-9H,7H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate?
methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate has a molecular weight of 234.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-methyl-2-methylsulfonylhept-4-enoate is sourced from PubChem (CID 21027169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).