methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate

C12H22O4S — CID 90474645

IUPACmethyl (E)-2-methylsulfonyl-4-propylhept-4-enoate
SMILESCC/C=C(\CCC)CC(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C12H22O4S/c1-5-7-10(8-6-2)9-11(12(13)16-3)17(4,14)15/h7,11H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyAUXJLFYLTLFNGK-JXMROGBWSA-N
MW262.37 g/mol
LogP2.10
Rot. Bonds7

About methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate

methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate (PubChem CID 90474645) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methylsulfonyl-4-propylhept-4-enoate
PubChem CID90474645
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namemethyl (E)-2-methylsulfonyl-4-propylhept-4-enoate
SMILESCC/C=C(\CCC)CC(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C12H22O4S/c1-5-7-10(8-6-2)9-11(12(13)16-3)17(4,14)15/h7,11H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyAUXJLFYLTLFNGK-JXMROGBWSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.10
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)-2-methylsulfonyl-4-propylhept-4-enoate?
The IUPAC name of methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate (CID 90474645) is methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate.
What is the SMILES notation for methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate?
The canonical SMILES for methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate is CC/C=C(\CCC)CC(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate?
The InChIKey is AUXJLFYLTLFNGK-JXMROGBWSA-N. The full InChI is InChI=1S/C12H22O4S/c1-5-7-10(8-6-2)9-11(12(13)16-3)17(4,14)15/h7,11H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate?
methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate has a molecular weight of 262.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate is sourced from PubChem (CID 90474645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).