3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one

C25H38O — CID 54519128

IUPAC3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one
SMILESCCCCCCCCC1CCC(c2ccc(CC(C)CC)cc2)=CC1=O
InChIInChI=1S/C25H38O/c1-4-6-7-8-9-10-11-23-16-17-24(19-25(23)26)22-14-12-21(13-15-22)18-20(3)5-2/h12-15,19-20,23H,4-11,16-18H2,1-3H3
InChIKeyYONIIDJYJVJEHL-UHFFFAOYSA-N
MW354.58 g/mol
LogP7.39
Rot. Bonds11

About 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one

3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one (PubChem CID 54519128) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one
PubChem CID54519128
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one
SMILESCCCCCCCCC1CCC(c2ccc(CC(C)CC)cc2)=CC1=O
InChIInChI=1S/C25H38O/c1-4-6-7-8-9-10-11-23-16-17-24(19-25(23)26)22-14-12-21(13-15-22)18-20(3)5-2/h12-15,19-20,23H,4-11,16-18H2,1-3H3
InChIKeyYONIIDJYJVJEHL-UHFFFAOYSA-N
XLogP7.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
CID 54046246
6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one
CID 54050542
(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one
CID 95987607
1-[4-(2-methylbutyl)cyclohexen-1-yl]-4-[4-(4-pentylcyclohexen-1-yl)phenyl]benzene
CID 20538151
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
1-(4-decylcyclohexyl)-4-[4-(2-methylpentyl)phenyl]benzene
CID 20538885
1-(4-dodecylcyclohexyl)-4-[4-(2-methylpentyl)phenyl]benzene
CID 20539044
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
CID 18647454

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one?
The IUPAC name of 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one (CID 54519128) is 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one?
The canonical SMILES for 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one is CCCCCCCCC1CCC(c2ccc(CC(C)CC)cc2)=CC1=O.
What is the InChIKey of 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one?
The InChIKey is YONIIDJYJVJEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O/c1-4-6-7-8-9-10-11-23-16-17-24(19-25(23)26)22-14-12-21(13-15-22)18-20(3)5-2/h12-15,19-20,23H,4-11,16-18H2,1-3H3.
What are the key properties of 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one?
3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one has a molecular weight of 354.58 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutyl)phenyl]-6-octylcyclohex-2-en-1-one is sourced from PubChem (CID 54519128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).