carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione

C12H14O9 — CID 161050040

IUPACcarbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione
SMILESO=C1CCC(=O)O1.O=C1CCC2(CCC(=O)O2)O1.O=C=O.[H][2H]
InChIInChI=1S/C7H8O4.C4H4O3.CO2.H2/c8-5-1-3-7(10-5)4-2-6(9)11-7;5-3-1-2-4(6)7-3;2-1-3;/h1-4H2;1-2H2;;1H/i;;;1+1
InChIKeyUCABEMCZGLVQQQ-SGNQUONSSA-N
MW303.24 g/mol
LogP-0.13
Rot. Bonds

About carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione

carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione (PubChem CID 161050040) has the molecular formula C12H14O9 and a molecular weight of 303.24 g/mol. Its IUPAC name is carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione.

Molecular Properties

Compound Namecarbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione
PubChem CID161050040
Molecular FormulaC12H14O9
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Namecarbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione
SMILESO=C1CCC(=O)O1.O=C1CCC2(CCC(=O)O2)O1.O=C=O.[H][2H]
InChIInChI=1S/C7H8O4.C4H4O3.CO2.H2/c8-5-1-3-7(10-5)4-2-6(9)11-7;5-3-1-2-4(6)7-3;2-1-3;/h1-4H2;1-2H2;;1H/i;;;1+1
InChIKeyUCABEMCZGLVQQQ-SGNQUONSSA-N
XLogP-0.13
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione?
The IUPAC name of carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione (CID 161050040) is carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione.
What is the SMILES notation for carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione?
The canonical SMILES for carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione is O=C1CCC(=O)O1.O=C1CCC2(CCC(=O)O2)O1.O=C=O.[H][2H].
What is the InChIKey of carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione?
The InChIKey is UCABEMCZGLVQQQ-SGNQUONSSA-N. The full InChI is InChI=1S/C7H8O4.C4H4O3.CO2.H2/c8-5-1-3-7(10-5)4-2-6(9)11-7;5-3-1-2-4(6)7-3;2-1-3;/h1-4H2;1-2H2;;1H/i;;;1+1.
What are the key properties of carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione?
carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione has a molecular weight of 303.24 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;deuterium monohydride;1,6-dioxaspiro[4.4]nonane-2,7-dione;oxolane-2,5-dione is sourced from PubChem (CID 161050040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).