ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate

C26H58O7S — CID 173150876

IUPACethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)COS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C4H10O4S.C4H10O.C2H6O2.8C2H4/c1-4(2)3-8-9(5,6)7;1-3-5-4-2;3-1-2-4;8*1-2/h4H,3H2,1-2H3,(H,5,6,7);3-4H2,1-2H3;3-4H,1-2H2;8*1-2H2
InChIKeyQHZLTJDGMYSAQN-UHFFFAOYSA-N
MW514.81 g/mol
LogP6.89
Rot. Bonds6

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

ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate (PubChem CID 173150876) has the molecular formula C26H58O7S and a molecular weight of 514.81 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
PubChem CID173150876
Molecular FormulaC26H58O7S
Molecular Weight514.81 g/mol
Exact Mass514.39
IUPAC Nameethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)COS(=O)(=O)O.CCOCC.OCCO
InChIInChI=1S/C4H10O4S.C4H10O.C2H6O2.8C2H4/c1-4(2)3-8-9(5,6)7;1-3-5-4-2;3-1-2-4;8*1-2/h4H,3H2,1-2H3,(H,5,6,7);3-4H2,1-2H3;3-4H,1-2H2;8*1-2H2
InChIKeyQHZLTJDGMYSAQN-UHFFFAOYSA-N
XLogP6.89
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.81
LogP ≤ 56.89
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'}

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Related Compounds

ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
CID 173151092
ethane-1,2-diol;ethoxyethane;ethyl hydrogen sulfate
CID 87749122
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
CID 173151117
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;ethene;ethoxyethane
CID 173171004
ethane-1,2-diol;ethene;ethoxyethane
CID 173009607
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
tris(ethane-1,2-diol);ethoxyethane
CID 173395808

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate (CID 173150876) is ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate is C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)COS(=O)(=O)O.CCOCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate?
The InChIKey is QHZLTJDGMYSAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S.C4H10O.C2H6O2.8C2H4/c1-4(2)3-8-9(5,6)7;1-3-5-4-2;3-1-2-4;8*1-2/h4H,3H2,1-2H3,(H,5,6,7);3-4H2,1-2H3;3-4H,1-2H2;8*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate?
ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate has a molecular weight of 514.81 g/mol, XLogP of 6.89, 6 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;2-methylpropyl hydrogen sulfate is sourced from PubChem (CID 173150876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).