(E)-2-methylsulfonyl-4-propylhept-4-enoic acid

C11H20O4S — CID 101287906

IUPAC(E)-2-methylsulfonyl-4-propylhept-4-enoic acid
SMILESCC/C=C(\CCC)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H20O4S/c1-4-6-9(7-5-2)8-10(11(12)13)16(3,14)15/h6,10H,4-5,7-8H2,1-3H3,(H,12,13)/b9-6+
InChIKeyZUAJQYQERRXFJO-RMKNXTFCSA-N
MW248.34 g/mol
LogP2.01
Rot. Bonds7

About (E)-2-methylsulfonyl-4-propylhept-4-enoic acid

(E)-2-methylsulfonyl-4-propylhept-4-enoic acid (PubChem CID 101287906) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (E)-2-methylsulfonyl-4-propylhept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-methylsulfonyl-4-propylhept-4-enoic acid
PubChem CID101287906
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(E)-2-methylsulfonyl-4-propylhept-4-enoic acid
SMILESCC/C=C(\CCC)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H20O4S/c1-4-6-9(7-5-2)8-10(11(12)13)16(3,14)15/h6,10H,4-5,7-8H2,1-3H3,(H,12,13)/b9-6+
InChIKeyZUAJQYQERRXFJO-RMKNXTFCSA-N
XLogP2.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-2-methylsulfonyl-4-propylhept-4-enoic acid?
The IUPAC name of (E)-2-methylsulfonyl-4-propylhept-4-enoic acid (CID 101287906) is (E)-2-methylsulfonyl-4-propylhept-4-enoic acid.
What is the SMILES notation for (E)-2-methylsulfonyl-4-propylhept-4-enoic acid?
The canonical SMILES for (E)-2-methylsulfonyl-4-propylhept-4-enoic acid is CC/C=C(\CCC)CC(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (E)-2-methylsulfonyl-4-propylhept-4-enoic acid?
The InChIKey is ZUAJQYQERRXFJO-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-6-9(7-5-2)8-10(11(12)13)16(3,14)15/h6,10H,4-5,7-8H2,1-3H3,(H,12,13)/b9-6+.
What are the key properties of (E)-2-methylsulfonyl-4-propylhept-4-enoic acid?
(E)-2-methylsulfonyl-4-propylhept-4-enoic acid has a molecular weight of 248.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylsulfonyl-4-propylhept-4-enoic acid is sourced from PubChem (CID 101287906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).