(2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid

C15H24O5S — CID 90732071

IUPAC(2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid
SMILESCC/C=C(C(C)=O)\C(C)=C(\CS(=O)(=O)O)C(=O)CCCC
InChIInChI=1S/C15H24O5S/c1-5-7-9-15(17)14(10-21(18,19)20)11(3)13(8-6-2)12(4)16/h8H,5-7,9-10H2,1-4H3,(H,18,19,20)/b13-8+,14-11-
InChIKeyVMTGFFYIGZXODN-BLWUOAHFSA-N
MW316.42 g/mol
LogP2.88
Rot. Bonds9

About (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid

(2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid (PubChem CID 90732071) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name(2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid
PubChem CID90732071
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name(2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid
SMILESCC/C=C(C(C)=O)\C(C)=C(\CS(=O)(=O)O)C(=O)CCCC
InChIInChI=1S/C15H24O5S/c1-5-7-9-15(17)14(10-21(18,19)20)11(3)13(8-6-2)12(4)16/h8H,5-7,9-10H2,1-4H3,(H,18,19,20)/b13-8+,14-11-
InChIKeyVMTGFFYIGZXODN-BLWUOAHFSA-N
XLogP2.88
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid?
The IUPAC name of (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid (CID 90732071) is (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid.
What is the SMILES notation for (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid?
The canonical SMILES for (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid is CC/C=C(C(C)=O)\C(C)=C(\CS(=O)(=O)O)C(=O)CCCC.
What is the InChIKey of (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid?
The InChIKey is VMTGFFYIGZXODN-BLWUOAHFSA-N. The full InChI is InChI=1S/C15H24O5S/c1-5-7-9-15(17)14(10-21(18,19)20)11(3)13(8-6-2)12(4)16/h8H,5-7,9-10H2,1-4H3,(H,18,19,20)/b13-8+,14-11-.
What are the key properties of (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid?
(2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid has a molecular weight of 316.42 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-acetyl-3-methyl-2-pentanoylhepta-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 90732071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).