2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene

C26H44O — CID 19008042

IUPAC2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
SMILESCCCCCCCCOc1ccc(C2CCC(CCCCC)CC2)c(C)c1
InChIInChI=1S/C26H44O/c1-4-6-8-9-10-12-20-27-25-18-19-26(22(3)21-25)24-16-14-23(15-17-24)13-11-7-5-2/h18-19,21,23-24H,4-17,20H2,1-3H3
InChIKeyVPRXPPILBHUASG-UHFFFAOYSA-N
MW372.64 g/mol
LogP8.59
Rot. Bonds13

About 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene

2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene (PubChem CID 19008042) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
PubChem CID19008042
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
SMILESCCCCCCCCOc1ccc(C2CCC(CCCCC)CC2)c(C)c1
InChIInChI=1S/C26H44O/c1-4-6-8-9-10-12-20-27-25-18-19-26(22(3)21-25)24-16-14-23(15-17-24)13-11-7-5-2/h18-19,21,23-24H,4-17,20H2,1-3H3
InChIKeyVPRXPPILBHUASG-UHFFFAOYSA-N
XLogP8.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 58.59
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

1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
CID 57067189
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
CID 57159150
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene?
The IUPAC name of 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene (CID 19008042) is 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene is CCCCCCCCOc1ccc(C2CCC(CCCCC)CC2)c(C)c1.
What is the InChIKey of 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene?
The InChIKey is VPRXPPILBHUASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-4-6-8-9-10-12-20-27-25-18-19-26(22(3)21-25)24-16-14-23(15-17-24)13-11-7-5-2/h18-19,21,23-24H,4-17,20H2,1-3H3.
What are the key properties of 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene?
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene has a molecular weight of 372.64 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 19008042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).