2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione

C11H14O3 — CID 174953969

IUPAC2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione
SMILESO=C1COC(CC2C=CCCC2)C1=O
InChIInChI=1S/C11H14O3/c12-9-7-14-10(11(9)13)6-8-4-2-1-3-5-8/h2,4,8,10H,1,3,5-7H2
InChIKeyJODVPLMMNIWWCR-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.27
Rot. Bonds2

About 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione

2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione (PubChem CID 174953969) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione.

Molecular Properties

Compound Name2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione
PubChem CID174953969
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione
SMILESO=C1COC(CC2C=CCCC2)C1=O
InChIInChI=1S/C11H14O3/c12-9-7-14-10(11(9)13)6-8-4-2-1-3-5-8/h2,4,8,10H,1,3,5-7H2
InChIKeyJODVPLMMNIWWCR-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione?
The IUPAC name of 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione (CID 174953969) is 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione.
What is the SMILES notation for 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione?
The canonical SMILES for 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione is O=C1COC(CC2C=CCCC2)C1=O.
What is the InChIKey of 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione?
The InChIKey is JODVPLMMNIWWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-7-14-10(11(9)13)6-8-4-2-1-3-5-8/h2,4,8,10H,1,3,5-7H2.
What are the key properties of 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione?
2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-2-en-1-ylmethyl)oxolane-3,4-dione is sourced from PubChem (CID 174953969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).