[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate

C12H22O4S — CID 139263700

IUPAC[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate
SMILESCC(C)=CCC[C@@H](C)C/C=C/COS(=O)(=O)O
InChIInChI=1S/C12H22O4S/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15/h4-5,7,12H,6,8-10H2,1-3H3,(H,13,14,15)/b5-4+/t12-/m0/s1
InChIKeyYBWDGTQSAWAVCY-ITKZLYELSA-N
MW262.37 g/mol
LogP3.13
Rot. Bonds8

About [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate

[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate (PubChem CID 139263700) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate
PubChem CID139263700
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate
SMILESCC(C)=CCC[C@@H](C)C/C=C/COS(=O)(=O)O
InChIInChI=1S/C12H22O4S/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15/h4-5,7,12H,6,8-10H2,1-3H3,(H,13,14,15)/b5-4+/t12-/m0/s1
InChIKeyYBWDGTQSAWAVCY-ITKZLYELSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] 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

[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium
CID 139263699
4-sulfooxybut-2-enyl hydrogen sulfate
CID 118676387
(1E)-1-chloro-4,8-dimethylnona-1,7-diene
CID 138971565
(2Z,4Z,7S)-3,7,11-trimethyldodeca-2,4,10-triene
CID 98562862
(2Z,4E,7R)-3,7,11-trimethyldodeca-2,4,10-triene
CID 15276139
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
methyl 2,7,11-trimethyldodeca-2,4,10-trienoate
CID 54097352
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732
6,10-dimethylundeca-3,9-dien-2-yl N-ethylcarbamate
CID 86138659
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
[(2E)-5,9-dimethyldeca-2,8-dienyl]-triphenylphosphanium
CID 102504264
(4R)-4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene
CID 11299561

Frequently Asked Questions

What is the IUPAC name of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate?
The IUPAC name of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate (CID 139263700) is [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate.
What is the SMILES notation for [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate?
The canonical SMILES for [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate is CC(C)=CCC[C@@H](C)C/C=C/COS(=O)(=O)O.
What is the InChIKey of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate?
The InChIKey is YBWDGTQSAWAVCY-ITKZLYELSA-N. The full InChI is InChI=1S/C12H22O4S/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15/h4-5,7,12H,6,8-10H2,1-3H3,(H,13,14,15)/b5-4+/t12-/m0/s1.
What are the key properties of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate?
[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate has a molecular weight of 262.37 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate is sourced from PubChem (CID 139263700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).