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

C8H14O4S — CID 168873078

IUPAC4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
SMILESCC(=C=O)C(C)CCCS(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-7(8(2)6-9)4-3-5-13(10,11)12/h7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyAQFVHYZZCLJALP-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.07
Rot. Bonds5

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

4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid (PubChem CID 168873078) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
PubChem CID168873078
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
SMILESCC(=C=O)C(C)CCCS(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-7(8(2)6-9)4-3-5-13(10,11)12/h7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyAQFVHYZZCLJALP-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexane-1,6-disulfonic acid
CID 172692648
5-methyl-6-oxohex-5-ene-1-sulfonic acid
CID 57302736
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
16-methylheptadecane-1-sulfonic acid
CID 19380804
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659
3-methyl-6-methylsulfonylhexan-2-one
CID 63191488
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
CID 88853027
CID 88853027
octane-1,8-disulfonic acid
CID 18172926
4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid
CID 87362782
4-oxopentane-1-sulfonic acid
CID 58091797
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid?
The IUPAC name of 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid (CID 168873078) is 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid.
What is the SMILES notation for 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid?
The canonical SMILES for 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid is CC(=C=O)C(C)CCCS(=O)(=O)O.
What is the InChIKey of 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid?
The InChIKey is AQFVHYZZCLJALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7(8(2)6-9)4-3-5-13(10,11)12/h7H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid?
4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid has a molecular weight of 206.26 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid is sourced from PubChem (CID 168873078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).