cyclohepten-1-yl(oxolan-2-yl)methanone

C12H18O2 — CID 62077977

IUPACcyclohepten-1-yl(oxolan-2-yl)methanone
SMILESO=C(C1=CCCCCC1)C1CCCO1
InChIInChI=1S/C12H18O2/c13-12(11-8-5-9-14-11)10-6-3-1-2-4-7-10/h6,11H,1-5,7-9H2
InChIKeyQKIJKFGSJZWGTC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.62
Rot. Bonds2

About cyclohepten-1-yl(oxolan-2-yl)methanone

cyclohepten-1-yl(oxolan-2-yl)methanone (PubChem CID 62077977) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is cyclohepten-1-yl(oxolan-2-yl)methanone.

Molecular Properties

Compound Namecyclohepten-1-yl(oxolan-2-yl)methanone
PubChem CID62077977
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namecyclohepten-1-yl(oxolan-2-yl)methanone
SMILESO=C(C1=CCCCCC1)C1CCCO1
InChIInChI=1S/C12H18O2/c13-12(11-8-5-9-14-11)10-6-3-1-2-4-7-10/h6,11H,1-5,7-9H2
InChIKeyQKIJKFGSJZWGTC-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R)-5-methyl-2-octylfuran-3-one
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1-(Cyclohexen-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
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1-(Cyclohepten-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
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1-(Cyclohepten-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
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CID 6428836

Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl(oxolan-2-yl)methanone?
The IUPAC name of cyclohepten-1-yl(oxolan-2-yl)methanone (CID 62077977) is cyclohepten-1-yl(oxolan-2-yl)methanone.
What is the SMILES notation for cyclohepten-1-yl(oxolan-2-yl)methanone?
The canonical SMILES for cyclohepten-1-yl(oxolan-2-yl)methanone is O=C(C1=CCCCCC1)C1CCCO1.
What is the InChIKey of cyclohepten-1-yl(oxolan-2-yl)methanone?
The InChIKey is QKIJKFGSJZWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c13-12(11-8-5-9-14-11)10-6-3-1-2-4-7-10/h6,11H,1-5,7-9H2.
What are the key properties of cyclohepten-1-yl(oxolan-2-yl)methanone?
cyclohepten-1-yl(oxolan-2-yl)methanone has a molecular weight of 194.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl(oxolan-2-yl)methanone is sourced from PubChem (CID 62077977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).