1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene

C32H52O — CID 19987993

IUPAC1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(CCC2=CCC(CCC3CCC(CCCC)CC3)CC2)cc1
InChIInChI=1S/C32H52O/c1-3-5-7-8-26-33-32-24-22-31(23-25-32)21-20-30-18-16-29(17-19-30)15-14-28-12-10-27(11-13-28)9-6-4-2/h18,22-25,27-29H,3-17,19-21,26H2,1-2H3
InChIKeyZPDBNSXYGARCAX-UHFFFAOYSA-N
MW452.77 g/mol
LogP10.08
Rot. Bonds15

About 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene

1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene (PubChem CID 19987993) has the molecular formula C32H52O and a molecular weight of 452.77 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene.

Molecular Properties

Compound Name1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
PubChem CID19987993
Molecular FormulaC32H52O
Molecular Weight452.77 g/mol
Exact Mass452.40
IUPAC Name1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(CCC2=CCC(CCC3CCC(CCCC)CC3)CC2)cc1
InChIInChI=1S/C32H52O/c1-3-5-7-8-26-33-32-24-22-31(23-25-32)21-20-30-18-16-29(17-19-30)15-14-28-12-10-27(11-13-28)9-6-4-2/h18,22-25,27-29H,3-17,19-21,26H2,1-2H3
InChIKeyZPDBNSXYGARCAX-UHFFFAOYSA-N
XLogP10.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 510.08
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-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235
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-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
CID 19987960
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
4-[4-(4-heptylcyclohexyl)butyl]-1-[6-[6-[4-[4-(4-heptylcyclohexyl)butyl]cyclohexen-1-yl]hexoxy]hexyl]cyclohexene
CID 139803872
1-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19988035
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-ethoxy-4-[2-(4-ethylcyclohexen-1-yl)ethyl]benzene
CID 19987971

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene?
The IUPAC name of 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene (CID 19987993) is 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene.
What is the SMILES notation for 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene?
The canonical SMILES for 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene is CCCCCCOc1ccc(CCC2=CCC(CCC3CCC(CCCC)CC3)CC2)cc1.
What is the InChIKey of 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene?
The InChIKey is ZPDBNSXYGARCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O/c1-3-5-7-8-26-33-32-24-22-31(23-25-32)21-20-30-18-16-29(17-19-30)15-14-28-12-10-27(11-13-28)9-6-4-2/h18,22-25,27-29H,3-17,19-21,26H2,1-2H3.
What are the key properties of 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene?
1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene has a molecular weight of 452.77 g/mol, XLogP of 10.08, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene is sourced from PubChem (CID 19987993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).