(2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate

C10H16O6 — CID 87183473

IUPAC(2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate
SMILESC=CC(CC)(OC(=O)O)C(CC)OC(=O)O
InChIInChI=1S/C10H16O6/c1-4-7(15-8(11)12)10(5-2,6-3)16-9(13)14/h5,7H,2,4,6H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyOBJOXVQWKGISJV-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.49
Rot. Bonds6

About (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate

(2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate (PubChem CID 87183473) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate
PubChem CID87183473
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate
SMILESC=CC(CC)(OC(=O)O)C(CC)OC(=O)O
InChIInChI=1S/C10H16O6/c1-4-7(15-8(11)12)10(5-2,6-3)16-9(13)14/h5,7H,2,4,6H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyOBJOXVQWKGISJV-UHFFFAOYSA-N
XLogP2.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate?
The IUPAC name of (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate (CID 87183473) is (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate.
What is the SMILES notation for (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate?
The canonical SMILES for (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate is C=CC(CC)(OC(=O)O)C(CC)OC(=O)O.
What is the InChIKey of (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate?
The InChIKey is OBJOXVQWKGISJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-4-7(15-8(11)12)10(5-2,6-3)16-9(13)14/h5,7H,2,4,6H2,1,3H3,(H,11,12)(H,13,14).
What are the key properties of (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate?
(2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate has a molecular weight of 232.23 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-1-ethenyl-1-ethylbutyl) hydrogen carbonate is sourced from PubChem (CID 87183473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).