4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione

C11H14O3 — CID 123922332

IUPAC4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
SMILESO=C1C=C(CC2CCOCC2)C(=O)C1
InChIInChI=1S/C11H14O3/c12-10-6-9(11(13)7-10)5-8-1-3-14-4-2-8/h6,8H,1-5,7H2
InChIKeyMTMTXBBQUWRROV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.27
Rot. Bonds2

About 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione

4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione (PubChem CID 123922332) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
PubChem CID123922332
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
SMILESO=C1C=C(CC2CCOCC2)C(=O)C1
InChIInChI=1S/C11H14O3/c12-10-6-9(11(13)7-10)5-8-1-3-14-4-2-8/h6,8H,1-5,7H2
InChIKeyMTMTXBBQUWRROV-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione (CID 123922332) is 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione is O=C1C=C(CC2CCOCC2)C(=O)C1.
What is the InChIKey of 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
The InChIKey is MTMTXBBQUWRROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-10-6-9(11(13)7-10)5-8-1-3-14-4-2-8/h6,8H,1-5,7H2.
What are the key properties of 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione?
4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-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 4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 123922332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).