1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone

C17H22O — CID 106651792

IUPAC1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)/C2=C/CCCCCC2)cc1
InChIInChI=1S/C17H22O/c1-14-9-11-15(12-10-14)13-17(18)16-7-5-3-2-4-6-8-16/h7,9-12H,2-6,8,13H2,1H3/b16-7+
InChIKeyXPBPXROGSBIWRU-FRKPEAEDSA-N
MW242.36 g/mol
LogP4.39
Rot. Bonds3

About 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone

1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 106651792) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID106651792
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)/C2=C/CCCCCC2)cc1
InChIInChI=1S/C17H22O/c1-14-9-11-15(12-10-14)13-17(18)16-7-5-3-2-4-6-8-16/h7,9-12H,2-6,8,13H2,1H3/b16-7+
InChIKeyXPBPXROGSBIWRU-FRKPEAEDSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(cyclopenten-1-yl)-2-(4-methylphenyl)ethanone
CID 62080493
2-(4-tert-butylphenyl)-1-(cyclohepten-1-yl)ethanone
CID 103450386
1-(cyclohexen-1-yl)-2-(2-methylphenyl)ethanone
CID 62077966
2-(2-chloro-4-methylphenyl)-1-(cyclopenten-1-yl)ethanone
CID 106867186
1-(cyclohepten-1-yl)-3-(2-methylphenyl)propan-1-one
CID 106656000
1-(cyclohexen-1-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 103449970
2-(cyclohexen-1-yl)-1-(4-methylphenyl)ethanone
CID 116659602
1-(cyclohexen-1-yl)-2-(5-ethyl-2-pyridinyl)ethanone
CID 103449933
1-(cyclohepten-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 103450602
2-[2-(aminomethyl)phenyl]-1-(cyclohexen-1-yl)ethanone
CID 106655576
2-(1,3-benzodioxol-5-yl)-1-(cyclopenten-1-yl)ethanone
CID 168896138
3-amino-1-(cyclohepten-1-yl)propan-1-one
CID 106655124

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone (CID 106651792) is 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)/C2=C/CCCCCC2)cc1.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is XPBPXROGSBIWRU-FRKPEAEDSA-N. The full InChI is InChI=1S/C17H22O/c1-14-9-11-15(12-10-14)13-17(18)16-7-5-3-2-4-6-8-16/h7,9-12H,2-6,8,13H2,1H3/b16-7+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone?
1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 242.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 106651792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).