6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid

C9H16O5S — CID 173131001

IUPAC6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
SMILESCOC(=O)C(C)=C(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-7(8(2)9(10)14-3)5-4-6-15(11,12)13/h4-6H2,1-3H3,(H,11,12,13)
InChIKeyZCLQXAQBDXPUDO-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.16
Rot. Bonds5

About 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid

6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid (PubChem CID 173131001) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
PubChem CID173131001
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
SMILESCOC(=O)C(C)=C(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-7(8(2)9(10)14-3)5-4-6-15(11,12)13/h4-6H2,1-3H3,(H,11,12,13)
InChIKeyZCLQXAQBDXPUDO-UHFFFAOYSA-N
XLogP1.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 90784103
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
methyl 6-amino-2,3-dimethylhex-2-enoate
CID 57195661
methyl 2,3-dimethyltetradec-2-enoate
CID 175495328
azane;methyl 2,3-dimethylhenicos-2-enoate
CID 174823246
4-oxopentane-1-sulfonic acid
CID 58091797
4-sulfanylidenepentane-1-sulfonic acid
CID 24887369
4,7-dioxooctane-1-sulfonic acid
CID 160806996
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate
CID 57005806
sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid
CID 173039540
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
The IUPAC name of 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid (CID 173131001) is 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid.
What is the SMILES notation for 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
The canonical SMILES for 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid is COC(=O)C(C)=C(C)CCCS(=O)(=O)O.
What is the InChIKey of 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
The InChIKey is ZCLQXAQBDXPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-7(8(2)9(10)14-3)5-4-6-15(11,12)13/h4-6H2,1-3H3,(H,11,12,13).
What are the key properties of 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid is sourced from PubChem (CID 173131001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).