3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one

C17H22O2 — CID 54007281

IUPAC3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one
SMILESCCCCOc1ccc(C2=CC(=O)C(C)CC2)cc1
InChIInChI=1S/C17H22O2/c1-3-4-11-19-16-9-7-14(8-10-16)15-6-5-13(2)17(18)12-15/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyKPUCELGOBIMBEO-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.25
Rot. Bonds5

About 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one

3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one (PubChem CID 54007281) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one
PubChem CID54007281
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one
SMILESCCCCOc1ccc(C2=CC(=O)C(C)CC2)cc1
InChIInChI=1S/C17H22O2/c1-3-4-11-19-16-9-7-14(8-10-16)15-6-5-13(2)17(18)12-15/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyKPUCELGOBIMBEO-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-6-methylcyclohex-2-en-1-one
CID 14914996
6-butyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
CID 54046246
1-butoxy-4-(4-methylcyclohexen-1-yl)benzene
CID 4306080
(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
CID 765561
1-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
1-(4-ethylcyclohexen-1-yl)-4-heptoxybenzene
CID 57220196
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
2-hexoxy-6-(4-methylcyclohexen-1-yl)naphthalene
CID 20500667
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one (CID 54007281) is 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one is CCCCOc1ccc(C2=CC(=O)C(C)CC2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one?
The InChIKey is KPUCELGOBIMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-4-11-19-16-9-7-14(8-10-16)15-6-5-13(2)17(18)12-15/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one?
3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 54007281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).