4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol

C42H68O3 — CID 123612032

IUPAC4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol
SMILESCC(C)(C)CC(c1ccc(O)cc1)C(C)(C)CC(C)(C)CC(c1ccc(OC(OC2CCCCC2)C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C42H68O3/c1-38(2,3)27-36(31-19-23-32(43)24-20-31)42(12,13)29-41(10,11)28-35(39(4,5)6)30-21-25-34(26-22-30)45-37(40(7,8)9)44-33-17-15-14-16-18-33/h19-26,33,35-37,43H,14-18,27-29H2,1-13H3
InChIKeyZAVDXGFYMHAYAN-UHFFFAOYSA-N
MW621.00 g/mol
LogP12.67
Rot. Bonds12

About 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol

4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol (PubChem CID 123612032) has the molecular formula C42H68O3 and a molecular weight of 621.00 g/mol. Its IUPAC name is 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol.

Molecular Properties

Compound Name4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol
PubChem CID123612032
Molecular FormulaC42H68O3
Molecular Weight621.00 g/mol
Exact Mass620.52
IUPAC Name4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol
SMILESCC(C)(C)CC(c1ccc(O)cc1)C(C)(C)CC(C)(C)CC(c1ccc(OC(OC2CCCCC2)C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C42H68O3/c1-38(2,3)27-36(31-19-23-32(43)24-20-31)42(12,13)29-41(10,11)28-35(39(4,5)6)30-21-25-34(26-22-30)45-37(40(7,8)9)44-33-17-15-14-16-18-33/h19-26,33,35-37,43H,14-18,27-29H2,1-13H3
InChIKeyZAVDXGFYMHAYAN-UHFFFAOYSA-N
XLogP12.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123863336
2-(2-cyclohexyl-1-cyclohexyloxyethoxy)-5-(2,2,5,5-tetramethylhexan-3-yl)phenol
CID 123370293
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,4-trimethylpentan-3-yl)benzene
CID 123735194
[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol
CID 123635954
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
CID 123755292
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
1-(1-cyclohexyloxyethoxy)-4-[2-[4-(1-cyclohexyloxyethoxy)phenyl]propan-2-yl]benzene
CID 22726294
1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123451999
4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol
CID 123876903

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol?
The IUPAC name of 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol (CID 123612032) is 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol.
What is the SMILES notation for 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol?
The canonical SMILES for 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol is CC(C)(C)CC(c1ccc(O)cc1)C(C)(C)CC(C)(C)CC(c1ccc(OC(OC2CCCCC2)C(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol?
The InChIKey is ZAVDXGFYMHAYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O3/c1-38(2,3)27-36(31-19-23-32(43)24-20-31)42(12,13)29-41(10,11)28-35(39(4,5)6)30-21-25-34(26-22-30)45-37(40(7,8)9)44-33-17-15-14-16-18-33/h19-26,33,35-37,43H,14-18,27-29H2,1-13H3.
What are the key properties of 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol?
4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol has a molecular weight of 621.00 g/mol, XLogP of 12.67, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol is sourced from PubChem (CID 123612032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).