[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate

C6H12O4S — CID 167420784

IUPAC[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
SMILESCC(C)(C)/C=C/OS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H,1-3H3,(H,7,8,9)/b5-4+
InChIKeyMOZIZRUNTGESAL-SNAWJCMRSA-N
MW180.22 g/mol
LogP1.37
Rot. Bonds2

About [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate

[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate (PubChem CID 167420784) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
PubChem CID167420784
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
SMILESCC(C)(C)/C=C/OS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H,1-3H3,(H,7,8,9)/b5-4+
InChIKeyMOZIZRUNTGESAL-SNAWJCMRSA-N
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate 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

ethane;ethenyl hydrogen sulfate;sulfuric acid
CID 175600765
(4,4-dimethylpent-2-enoylamino) hydrogen sulfate
CID 139671838
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
prop-1-ene;sulfo hydrogen sulfate
CID 158163736
(E)-1-ethoxy-3,3-dimethylbut-1-ene
CID 5462937
[(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate
CID 118684567
(E)-3,3,3-trifluoro-1-fluorosulfonyloxyprop-1-ene
CID 91691162
ethenoxyethene;fluoromethane;sulfurofluoridic acid
CID 20552533
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol
CID 57097795
methyl N-(4,4-dimethylpent-2-enoyl)sulfamate
CID 141218245
(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid
CID 118085739

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate?
The IUPAC name of [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate (CID 167420784) is [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate is CC(C)(C)/C=C/OS(=O)(=O)O.
What is the InChIKey of [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate?
The InChIKey is MOZIZRUNTGESAL-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H,1-3H3,(H,7,8,9)/b5-4+.
What are the key properties of [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate?
[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate has a molecular weight of 180.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate is sourced from PubChem (CID 167420784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).