ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate

C27H60O7S — CID 173151092

IUPACethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)CCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C5H12O4S.C4H10O.C2H6O2.8C2H4/c1-5(2)3-4-9-10(6,7)8;1-3-5-4-2;3-1-2-4;8*1-2/h5H,3-4H2,1-2H3,(H,6,7,8);3-4H2,1-2H3;3-4H,1-2H2;8*1-2H2
InChIKeyZWAZDAGAINODGW-UHFFFAOYSA-N
MW528.84 g/mol
LogP7.28
Rot. Bonds7

About ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate

ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate (PubChem CID 173151092) has the molecular formula C27H60O7S and a molecular weight of 528.84 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
PubChem CID173151092
Molecular FormulaC27H60O7S
Molecular Weight528.84 g/mol
Exact Mass528.41
IUPAC Nameethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)CCOS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C5H12O4S.C4H10O.C2H6O2.8C2H4/c1-5(2)3-4-9-10(6,7)8;1-3-5-4-2;3-1-2-4;8*1-2/h5H,3-4H2,1-2H3,(H,6,7,8);3-4H2,1-2H3;3-4H,1-2H2;8*1-2H2
InChIKeyZWAZDAGAINODGW-UHFFFAOYSA-N
XLogP7.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl 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-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
CID 173150876
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151121
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151116
ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
CID 173151171
ethane-1,2-diol;ethoxyethane;ethyl hydrogen sulfate
CID 87749122
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
CID 173151117
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322
ethoxyethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propyl hydrogen sulfate
CID 87747917
butyl hydrogen sulfate;ethoxyethane
CID 89261917
ethane-1,2-diol;ethene;ethoxyethane
CID 173171004
ethane-1,2-diol;ethene;ethoxyethane
CID 173009607
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate (CID 173151092) is ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate is C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)CCOS(=O)(=O)O.CCOCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate?
The InChIKey is ZWAZDAGAINODGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S.C4H10O.C2H6O2.8C2H4/c1-5(2)3-4-9-10(6,7)8;1-3-5-4-2;3-1-2-4;8*1-2/h5H,3-4H2,1-2H3,(H,6,7,8);3-4H2,1-2H3;3-4H,1-2H2;8*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate?
ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate has a molecular weight of 528.84 g/mol, XLogP of 7.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate is sourced from PubChem (CID 173151092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).