2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione

C14H14O4 — CID 52950845

IUPAC2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccco2)CC(=O)C1C(=O)C1CC1
InChIInChI=1S/C14H14O4/c15-10-6-9(12-2-1-5-18-12)7-11(16)13(10)14(17)8-3-4-8/h1-2,5,8-9,13H,3-4,6-7H2
InChIKeySIVFMMDGAWBASA-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.89
Rot. Bonds3

About 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione

2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione (PubChem CID 52950845) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione
PubChem CID52950845
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccco2)CC(=O)C1C(=O)C1CC1
InChIInChI=1S/C14H14O4/c15-10-6-9(12-2-1-5-18-12)7-11(16)13(10)14(17)8-3-4-8/h1-2,5,8-9,13H,3-4,6-7H2
InChIKeySIVFMMDGAWBASA-UHFFFAOYSA-N
XLogP1.89
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione (CID 52950845) is 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione is O=C1CC(c2ccco2)CC(=O)C1C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione?
The InChIKey is SIVFMMDGAWBASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-10-6-9(12-2-1-5-18-12)7-11(16)13(10)14(17)8-3-4-8/h1-2,5,8-9,13H,3-4,6-7H2.
What are the key properties of 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione?
2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione has a molecular weight of 246.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 52950845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).