4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione

C11H14O3 — CID 141278872

IUPAC4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione
SMILESO=C1C=C(CC2CCCO2)CCC1=O
InChIInChI=1S/C11H14O3/c12-10-4-3-8(7-11(10)13)6-9-2-1-5-14-9/h7,9H,1-6H2
InChIKeyUKJUIUVPNMEMKS-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.41
Rot. Bonds2

About 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione

4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione (PubChem CID 141278872) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione
PubChem CID141278872
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione
SMILESO=C1C=C(CC2CCCO2)CCC1=O
InChIInChI=1S/C11H14O3/c12-10-4-3-8(7-11(10)13)6-9-2-1-5-14-9/h7,9H,1-6H2
InChIKeyUKJUIUVPNMEMKS-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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'}

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Related Compounds

Ethyl 2-(3-oxocyclohexen-1-yl)acetate
CID 12372536
Ethyl 2-(3-oxocyclopenten-1-yl)acetate
CID 14612268
Ethyl 3-(3-oxocyclopenten-1-yl)propanoate
CID 14175309
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclohex-2-en-1-one
CID 65171639
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclopent-2-en-1-one
CID 65174981
3-[(E)-6-(5-methoxycyclohexen-1-yl)-3-methylhex-3-enyl]cyclopent-2-en-1-one
CID 21578156
3-(2-Ethoxyethyl)cyclopent-2-en-1-one
CID 65174622
3-(5-Methoxyheptyl)cyclohex-2-en-1-one
CID 10236123
Propan-2-yl 7-(5-oxocyclopenten-1-yl)heptanoate
CID 20370272
3-(2-Ethoxypropyl)cyclopent-2-en-1-one
CID 21026585
5-[3-(4-Oxocyclohex-1-en-1-yl)propyl]oxolan-2-one
CID 21450751
3-(5-Ethoxyheptyl)cyclohex-2-en-1-one
CID 23505225

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione?
The IUPAC name of 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione (CID 141278872) is 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione.
What is the SMILES notation for 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione?
The canonical SMILES for 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione is O=C1C=C(CC2CCCO2)CCC1=O.
What is the InChIKey of 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione?
The InChIKey is UKJUIUVPNMEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-10-4-3-8(7-11(10)13)6-9-2-1-5-14-9/h7,9H,1-6H2.
What are the key properties of 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione?
4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione has a molecular weight of 194.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethyl)cyclohex-3-ene-1,2-dione is sourced from PubChem (CID 141278872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).