2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene

C31H54 — CID 19008146

IUPAC2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
SMILESCCCCCCCCCc1ccc(C2CCC(CCCCCCCCC)CC2)c(C)c1
InChIInChI=1S/C31H54/c1-4-6-8-10-12-14-16-18-28-20-23-30(24-21-28)31-25-22-29(26-27(31)3)19-17-15-13-11-9-7-5-2/h22,25-26,28,30H,4-21,23-24H2,1-3H3
InChIKeyVYFOWZNCELKHAK-UHFFFAOYSA-N
MW426.77 g/mol
LogP10.70
Rot. Bonds17

About 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene

2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene (PubChem CID 19008146) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene.

Molecular Properties

Compound Name2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
PubChem CID19008146
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Name2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
SMILESCCCCCCCCCc1ccc(C2CCC(CCCCCCCCC)CC2)c(C)c1
InChIInChI=1S/C31H54/c1-4-6-8-10-12-14-16-18-28-20-23-30(24-21-28)31-25-22-29(26-27(31)3)19-17-15-13-11-9-7-5-2/h22,25-26,28,30H,4-21,23-24H2,1-3H3
InChIKeyVYFOWZNCELKHAK-UHFFFAOYSA-N
XLogP10.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one
CID 19007965
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene
CID 19025182
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
CID 19008279
3-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol
CID 142282401
2-methyl-4-[4-(4-nonylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 19008131
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene?
The IUPAC name of 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene (CID 19008146) is 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene.
What is the SMILES notation for 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene?
The canonical SMILES for 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene is CCCCCCCCCc1ccc(C2CCC(CCCCCCCCC)CC2)c(C)c1.
What is the InChIKey of 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene?
The InChIKey is VYFOWZNCELKHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54/c1-4-6-8-10-12-14-16-18-28-20-23-30(24-21-28)31-25-22-29(26-27(31)3)19-17-15-13-11-9-7-5-2/h22,25-26,28,30H,4-21,23-24H2,1-3H3.
What are the key properties of 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene?
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene has a molecular weight of 426.77 g/mol, XLogP of 10.70, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene is sourced from PubChem (CID 19008146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).