2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone

C15H24O2 — CID 123675926

IUPAC2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone
SMILESCC1CCC=C(CC(=O)C2CCCOC2)CC1
InChIInChI=1S/C15H24O2/c1-12-4-2-5-13(8-7-12)10-15(16)14-6-3-9-17-11-14/h5,12,14H,2-4,6-11H2,1H3
InChIKeyQUDBWAXMWRDFKV-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.51
Rot. Bonds3

About 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone

2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone (PubChem CID 123675926) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone
PubChem CID123675926
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone
SMILESCC1CCC=C(CC(=O)C2CCCOC2)CC1
InChIInChI=1S/C15H24O2/c1-12-4-2-5-13(8-7-12)10-15(16)14-6-3-9-17-11-14/h5,12,14H,2-4,6-11H2,1H3
InChIKeyQUDBWAXMWRDFKV-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Deodarone
CID 14657303
(6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one
CID 101162778
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
(4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione
CID 10799059
(1R,3Z,7S,11R)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
CID 11499444
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
(1R,3Z,7S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
CID 134831139
(1R,3Z,7S,11S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
CID 134857028
ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate
CID 134980467
1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one
CID 162415100
Trichobisabolin M
CID 170989130
Trichobisabolin N
CID 170989132

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone?
The IUPAC name of 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone (CID 123675926) is 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone.
What is the SMILES notation for 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone?
The canonical SMILES for 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone is CC1CCC=C(CC(=O)C2CCCOC2)CC1.
What is the InChIKey of 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone?
The InChIKey is QUDBWAXMWRDFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12-4-2-5-13(8-7-12)10-15(16)14-6-3-9-17-11-14/h5,12,14H,2-4,6-11H2,1H3.
What are the key properties of 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone?
2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone has a molecular weight of 236.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone is sourced from PubChem (CID 123675926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).