4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione

C16H20O3 — CID 54481055

IUPAC4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione
SMILESO=C1OC(=O)C2CCCCC(C3=CCCCCC3)=C12
InChIInChI=1S/C16H20O3/c17-15-13-10-6-5-9-12(14(13)16(18)19-15)11-7-3-1-2-4-8-11/h7,13H,1-6,8-10H2
InChIKeyXPABRSUPYSFYAH-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.45
Rot. Bonds1

About 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione

4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione (PubChem CID 54481055) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione.

Molecular Properties

Compound Name4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione
PubChem CID54481055
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione
SMILESO=C1OC(=O)C2CCCCC(C3=CCCCCC3)=C12
InChIInChI=1S/C16H20O3/c17-15-13-10-6-5-9-12(14(13)16(18)19-15)11-7-3-1-2-4-8-11/h7,13H,1-6,8-10H2
InChIKeyXPABRSUPYSFYAH-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.45
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-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione?
The IUPAC name of 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione (CID 54481055) is 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione.
What is the SMILES notation for 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione?
The canonical SMILES for 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione is O=C1OC(=O)C2CCCCC(C3=CCCCCC3)=C12.
What is the InChIKey of 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione?
The InChIKey is XPABRSUPYSFYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-15-13-10-6-5-9-12(14(13)16(18)19-15)11-7-3-1-2-4-8-11/h7,13H,1-6,8-10H2.
What are the key properties of 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione?
4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione has a molecular weight of 260.33 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohepten-1-yl)-6,7,8,8a-tetrahydro-5H-cyclohepta[c]furan-1,3-dione is sourced from PubChem (CID 54481055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).