1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene

C26H42O — CID 19988246

IUPAC1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
SMILESCCCCCCCCC1CC=C(CCc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C26H42O/c1-3-5-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-6-4-2/h14,18-21,23H,3-13,15-17,22H2,1-2H3
InChIKeyHOCCESUCQZIIGM-UHFFFAOYSA-N
MW370.62 g/mol
LogP8.28
Rot. Bonds14

About 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene

1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene (PubChem CID 19988246) has the molecular formula C26H42O and a molecular weight of 370.62 g/mol. Its IUPAC name is 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
PubChem CID19988246
Molecular FormulaC26H42O
Molecular Weight370.62 g/mol
Exact Mass370.32
IUPAC Name1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
SMILESCCCCCCCCC1CC=C(CCc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C26H42O/c1-3-5-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-6-4-2/h14,18-21,23H,3-13,15-17,22H2,1-2H3
InChIKeyHOCCESUCQZIIGM-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
CID 19987993
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
1-ethoxy-4-[2-(4-ethylcyclohexen-1-yl)ethyl]benzene
CID 19987971
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene?
The IUPAC name of 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene (CID 19988246) is 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene is CCCCCCCCC1CC=C(CCc2ccc(OCCCC)cc2)CC1.
What is the InChIKey of 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene?
The InChIKey is HOCCESUCQZIIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O/c1-3-5-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-6-4-2/h14,18-21,23H,3-13,15-17,22H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene?
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene has a molecular weight of 370.62 g/mol, XLogP of 8.28, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene is sourced from PubChem (CID 19988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).