1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene

C40H56O — CID 158410341

IUPAC1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(CCc3ccc(C4CCC(C)CC4)cc3)cc2)c(CC)cc1OCCC(CC)(CC)CC
InChIInChI=1S/C40H56O/c1-7-33-29-39(41-27-26-40(9-3,10-4)11-5)34(8-2)28-38(33)37-24-18-32(19-25-37)15-14-31-16-22-36(23-17-31)35-20-12-30(6)13-21-35/h16-19,22-25,28-30,35H,7-15,20-21,26-27H2,1-6H3
InChIKeyHCTZGXAMPVGKMN-UHFFFAOYSA-N
MW552.89 g/mol
LogP11.54
Rot. Bonds14

About 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene

1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene (PubChem CID 158410341) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
PubChem CID158410341
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(CCc3ccc(C4CCC(C)CC4)cc3)cc2)c(CC)cc1OCCC(CC)(CC)CC
InChIInChI=1S/C40H56O/c1-7-33-29-39(41-27-26-40(9-3,10-4)11-5)34(8-2)28-38(33)37-24-18-32(19-25-37)15-14-31-16-22-36(23-17-31)35-20-12-30(6)13-21-35/h16-19,22-25,28-30,35H,7-15,20-21,26-27H2,1-6H3
InChIKeyHCTZGXAMPVGKMN-UHFFFAOYSA-N
XLogP11.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene with MolForge

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Related Compounds

1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 159810747
1-(2,2-diethylbutoxy)-2-ethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 158236993
1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160805982
1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160764728
1-[4-(2,2-diethylbutoxy)-2-ethylphenyl]-2-ethyl-4-(4-methylcyclohexyl)benzene
CID 159035273
2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 138719753
2-(2,2-diethylbutoxy)-1,3-diethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3-diethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3-diethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3,4-triethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3,4-triethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;methane
CID 162236888
2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 162126790
1,3,4-triethyl-2-(2-ethyl-2-methylbutoxy)-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160558183
3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735553
1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]benzene
CID 20579999
1,3-diethyl-5-[3-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-(3-ethylpentoxy)benzene
CID 157213987

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene?
The IUPAC name of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene (CID 158410341) is 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene is CCc1cc(-c2ccc(CCc3ccc(C4CCC(C)CC4)cc3)cc2)c(CC)cc1OCCC(CC)(CC)CC.
What is the InChIKey of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene?
The InChIKey is HCTZGXAMPVGKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O/c1-7-33-29-39(41-27-26-40(9-3,10-4)11-5)34(8-2)28-38(33)37-24-18-32(19-25-37)15-14-31-16-22-36(23-17-31)35-20-12-30(6)13-21-35/h16-19,22-25,28-30,35H,7-15,20-21,26-27H2,1-6H3.
What are the key properties of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene?
1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene has a molecular weight of 552.89 g/mol, XLogP of 11.54, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene is sourced from PubChem (CID 158410341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).