cyclohexene carbonate

C7H10O3-2 — CID 22338323

IUPACcyclohexene carbonate
SMILESC1=CCCCC1.O=C([O-])[O-]
InChIInChI=1S/C6H10.CH2O3/c1-2-4-6-5-3-1;2-1(3)4/h1-2H,3-6H2;(H2,2,3,4)/p-2
InChIKeyXTUSLLYSMVWGPS-UHFFFAOYSA-L
MW142.15 g/mol
LogP-0.33
Rot. Bonds

About cyclohexene carbonate

cyclohexene carbonate (PubChem CID 22338323) has the molecular formula C7H10O3-2 and a molecular weight of 142.15 g/mol. Its IUPAC name is cyclohexene carbonate.

Molecular Properties

Compound Namecyclohexene carbonate
PubChem CID22338323
Molecular FormulaC7H10O3-2
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namecyclohexene carbonate
SMILESC1=CCCCC1.O=C([O-])[O-]
InChIInChI=1S/C6H10.CH2O3/c1-2-4-6-5-3-1;2-1(3)4/h1-2H,3-6H2;(H2,2,3,4)/p-2
InChIKeyXTUSLLYSMVWGPS-UHFFFAOYSA-L
XLogP-0.33
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclohexene carbonate?
The IUPAC name of cyclohexene carbonate (CID 22338323) is cyclohexene carbonate.
What is the SMILES notation for cyclohexene carbonate?
The canonical SMILES for cyclohexene carbonate is C1=CCCCC1.O=C([O-])[O-].
What is the InChIKey of cyclohexene carbonate?
The InChIKey is XTUSLLYSMVWGPS-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10.CH2O3/c1-2-4-6-5-3-1;2-1(3)4/h1-2H,3-6H2;(H2,2,3,4)/p-2.
What are the key properties of cyclohexene carbonate?
cyclohexene carbonate has a molecular weight of 142.15 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene carbonate is sourced from PubChem (CID 22338323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).