cyclohepten-1-yl-(5-methylfuran-3-yl)methanone

C13H16O2 — CID 114819598

IUPACcyclohepten-1-yl-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)C2=CCCCCC2)co1
InChIInChI=1S/C13H16O2/c1-10-8-12(9-15-10)13(14)11-6-4-2-3-5-7-11/h6,8-9H,2-5,7H2,1H3
InChIKeyZGGNQRSWVVIOCW-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.66
Rot. Bonds2

About cyclohepten-1-yl-(5-methylfuran-3-yl)methanone

cyclohepten-1-yl-(5-methylfuran-3-yl)methanone (PubChem CID 114819598) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is cyclohepten-1-yl-(5-methylfuran-3-yl)methanone.

Molecular Properties

Compound Namecyclohepten-1-yl-(5-methylfuran-3-yl)methanone
PubChem CID114819598
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namecyclohepten-1-yl-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)C2=CCCCCC2)co1
InChIInChI=1S/C13H16O2/c1-10-8-12(9-15-10)13(14)11-6-4-2-3-5-7-11/h6,8-9H,2-5,7H2,1H3
InChIKeyZGGNQRSWVVIOCW-UHFFFAOYSA-N
XLogP3.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl-(5-methylfuran-3-yl)methanone?
The IUPAC name of cyclohepten-1-yl-(5-methylfuran-3-yl)methanone (CID 114819598) is cyclohepten-1-yl-(5-methylfuran-3-yl)methanone.
What is the SMILES notation for cyclohepten-1-yl-(5-methylfuran-3-yl)methanone?
The canonical SMILES for cyclohepten-1-yl-(5-methylfuran-3-yl)methanone is Cc1cc(C(=O)C2=CCCCCC2)co1.
What is the InChIKey of cyclohepten-1-yl-(5-methylfuran-3-yl)methanone?
The InChIKey is ZGGNQRSWVVIOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-8-12(9-15-10)13(14)11-6-4-2-3-5-7-11/h6,8-9H,2-5,7H2,1H3.
What are the key properties of cyclohepten-1-yl-(5-methylfuran-3-yl)methanone?
cyclohepten-1-yl-(5-methylfuran-3-yl)methanone has a molecular weight of 204.27 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl-(5-methylfuran-3-yl)methanone is sourced from PubChem (CID 114819598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).