(2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid

C10H18O3S — CID 22930335

IUPAC(2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid
SMILESCCCC/C=C/C(C)=C(\C)S(=O)(=O)O
InChIInChI=1S/C10H18O3S/c1-4-5-6-7-8-9(2)10(3)14(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)/b8-7+,10-9+
InChIKeyOMUXQEBSSIZFAX-XBLVEGMJSA-N
MW218.32 g/mol
LogP2.91
Rot. Bonds5

About (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid

(2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid (PubChem CID 22930335) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid.

Molecular Properties

Compound Name(2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid
PubChem CID22930335
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid
SMILESCCCC/C=C/C(C)=C(\C)S(=O)(=O)O
InChIInChI=1S/C10H18O3S/c1-4-5-6-7-8-9(2)10(3)14(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)/b8-7+,10-9+
InChIKeyOMUXQEBSSIZFAX-XBLVEGMJSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid?
The IUPAC name of (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid (CID 22930335) is (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid.
What is the SMILES notation for (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid?
The canonical SMILES for (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid is CCCC/C=C/C(C)=C(\C)S(=O)(=O)O.
What is the InChIKey of (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid?
The InChIKey is OMUXQEBSSIZFAX-XBLVEGMJSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-5-6-7-8-9(2)10(3)14(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)/b8-7+,10-9+.
What are the key properties of (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid?
(2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid has a molecular weight of 218.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid is sourced from PubChem (CID 22930335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).