1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

C31H52O2 — CID 123863336

IUPAC1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESCCC1(C(Oc2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)OC2CCCCC2)CCCCC1
InChIInChI=1S/C31H52O2/c1-8-31(21-13-10-14-22-31)28(32-25-15-11-9-12-16-25)33-26-19-17-24(18-20-26)27(30(5,6)7)23-29(2,3)4/h17-20,25,27-28H,8-16,21-23H2,1-7H3
InChIKeyWPEMYLVEOQGJEC-UHFFFAOYSA-N
MW456.76 g/mol
LogP9.67
Rot. Bonds8

About 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (PubChem CID 123863336) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
PubChem CID123863336
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESCCC1(C(Oc2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)OC2CCCCC2)CCCCC1
InChIInChI=1S/C31H52O2/c1-8-31(21-13-10-14-22-31)28(32-25-15-11-9-12-16-25)33-26-19-17-24(18-20-26)27(30(5,6)7)23-29(2,3)4/h17-20,25,27-28H,8-16,21-23H2,1-7H3
InChIKeyWPEMYLVEOQGJEC-UHFFFAOYSA-N
XLogP9.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123451999
4-[9-[4-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenyl]-2,2,5,5,7,7,10,10-octamethylundecan-4-yl]phenol
CID 123612032
1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
CID 123755292
2-(2-cyclohexyl-1-cyclohexyloxyethoxy)-5-(2,2,5,5-tetramethylhexan-3-yl)phenol
CID 123370293
1-[2-(1-cyclohexylcyclohexyl)-1-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(2,2,5,5-tetramethylheptan-4-yl)benzene
CID 123971759
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
4-methoxy-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]cyclohexan-1-ol
CID 163986813
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
(4-cyclopropyloxyphenyl)-(1-ethylcyclopentyl)methanamine
CID 105051512

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The IUPAC name of 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (CID 123863336) is 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.
What is the SMILES notation for 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The canonical SMILES for 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is CCC1(C(Oc2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)OC2CCCCC2)CCCCC1.
What is the InChIKey of 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The InChIKey is WPEMYLVEOQGJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O2/c1-8-31(21-13-10-14-22-31)28(32-25-15-11-9-12-16-25)33-26-19-17-24(18-20-26)27(30(5,6)7)23-29(2,3)4/h17-20,25,27-28H,8-16,21-23H2,1-7H3.
What are the key properties of 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene has a molecular weight of 456.76 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is sourced from PubChem (CID 123863336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).