2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene

C41H72 — CID 19008279

IUPAC2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
SMILESCCCCCCCCCC1CCC(CCc2ccc(CCC3CCC(CCCCCCCCC)CC3)c(C)c2)CC1
InChIInChI=1S/C41H72/c1-4-6-8-10-12-14-16-18-36-20-24-38(25-21-36)28-29-40-31-33-41(35(3)34-40)32-30-39-26-22-37(23-27-39)19-17-15-13-11-9-7-5-2/h31,33-34,36-39H,4-30,32H2,1-3H3
InChIKeyFASXNKPGIKOURV-UHFFFAOYSA-N
MW565.03 g/mol
LogP13.75
Rot. Bonds22

About 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene

2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene (PubChem CID 19008279) has the molecular formula C41H72 and a molecular weight of 565.03 g/mol. Its IUPAC name is 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
PubChem CID19008279
Molecular FormulaC41H72
Molecular Weight565.03 g/mol
Exact Mass564.56
IUPAC Name2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
SMILESCCCCCCCCCC1CCC(CCc2ccc(CCC3CCC(CCCCCCCCC)CC3)c(C)c2)CC1
InChIInChI=1S/C41H72/c1-4-6-8-10-12-14-16-18-36-20-24-38(25-21-36)28-29-40-31-33-41(35(3)34-40)32-30-39-26-22-37(23-27-39)19-17-15-13-11-9-7-5-2/h31,33-34,36-39H,4-30,32H2,1-3H3
InChIKeyFASXNKPGIKOURV-UHFFFAOYSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 513.75
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

2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
2-methyl-1-[3-methyl-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-[2-(4-nonylcyclohexyl)ethyl]benzene
CID 18649509
2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
CID 19008306
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
CID 54549781
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene
CID 170966148
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene?
The IUPAC name of 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene (CID 19008279) is 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene?
The canonical SMILES for 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene is CCCCCCCCCC1CCC(CCc2ccc(CCC3CCC(CCCCCCCCC)CC3)c(C)c2)CC1.
What is the InChIKey of 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene?
The InChIKey is FASXNKPGIKOURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72/c1-4-6-8-10-12-14-16-18-36-20-24-38(25-21-36)28-29-40-31-33-41(35(3)34-40)32-30-39-26-22-37(23-27-39)19-17-15-13-11-9-7-5-2/h31,33-34,36-39H,4-30,32H2,1-3H3.
What are the key properties of 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene?
2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene has a molecular weight of 565.03 g/mol, XLogP of 13.75, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 19008279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).