1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene

C35H54O2 — CID 160764728

IUPAC1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCCC(CC)(CC)COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1OCC(CC)(CC)CC
InChIInChI=1S/C35H54O2/c1-8-34(9-2,10-3)25-36-32-23-22-31(24-33(32)37-26-35(11-4,12-5)13-6)30-20-18-29(19-21-30)28-16-14-27(7)15-17-28/h18-24,27-28H,8-17,25-26H2,1-7H3
InChIKeyUKUUTSXCMXEGAJ-UHFFFAOYSA-N
MW506.82 g/mol
LogP10.84
Rot. Bonds14

About 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene

1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 160764728) has the molecular formula C35H54O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID160764728
Molecular FormulaC35H54O2
Molecular Weight506.82 g/mol
Exact Mass506.41
IUPAC Name1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCCC(CC)(CC)COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1OCC(CC)(CC)CC
InChIInChI=1S/C35H54O2/c1-8-34(9-2,10-3)25-36-32-23-22-31(24-33(32)37-26-35(11-4,12-5)13-6)30-20-18-29(19-21-30)28-16-14-27(7)15-17-28/h18-24,27-28H,8-17,25-26H2,1-7H3
InChIKeyUKUUTSXCMXEGAJ-UHFFFAOYSA-N
XLogP10.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene (CID 160764728) is 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene is CCC(CC)(CC)COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1OCC(CC)(CC)CC.
What is the InChIKey of 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is UKUUTSXCMXEGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O2/c1-8-34(9-2,10-3)25-36-32-23-22-31(24-33(32)37-26-35(11-4,12-5)13-6)30-20-18-29(19-21-30)28-16-14-27(7)15-17-28/h18-24,27-28H,8-17,25-26H2,1-7H3.
What are the key properties of 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 506.82 g/mol, XLogP of 10.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 160764728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).