2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene

C33H48O4 — CID 122415371

IUPAC2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene
SMILESCCC(C)c1ccc(OCCOc2c(COC3CCCCC3)cc(C)cc2COC2CCCCC2)cc1
InChIInChI=1S/C33H48O4/c1-4-26(3)27-15-17-32(18-16-27)34-19-20-35-33-28(23-36-30-11-7-5-8-12-30)21-25(2)22-29(33)24-37-31-13-9-6-10-14-31/h15-18,21-22,26,30-31H,4-14,19-20,23-24H2,1-3H3
InChIKeyOHZKQLUNNURZRQ-UHFFFAOYSA-N
MW508.74 g/mol
LogP8.66
Rot. Bonds13

About 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene

2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene (PubChem CID 122415371) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene
PubChem CID122415371
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene
SMILESCCC(C)c1ccc(OCCOc2c(COC3CCCCC3)cc(C)cc2COC2CCCCC2)cc1
InChIInChI=1S/C33H48O4/c1-4-26(3)27-15-17-32(18-16-27)34-19-20-35-33-28(23-36-30-11-7-5-8-12-30)21-25(2)22-29(33)24-37-31-13-9-6-10-14-31/h15-18,21-22,26,30-31H,4-14,19-20,23-24H2,1-3H3
InChIKeyOHZKQLUNNURZRQ-UHFFFAOYSA-N
XLogP8.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-(2-cyclopropyloxyethoxy)benzene
CID 166703301
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
CID 159281825
2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate
CID 158114584
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
2-butan-2-yl-6-[4-(naphthalen-1-ylmethoxy)cyclohexyl]oxynaphthalene
CID 71073490
2-(4-butan-2-ylphenoxy)-N-(cyclopropylmethyl)ethanamine
CID 107668609
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
CID 161298234
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
dipotassium;2-(3-bromopropoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;1-butan-2-yl-4-[3-[4-(methoxymethyl)phenoxy]propoxy]benzene;bis(4-butan-2-ylphenol);hydride;methane;oxido formate
CID 161444910
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene?
The IUPAC name of 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene (CID 122415371) is 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene.
What is the SMILES notation for 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene?
The canonical SMILES for 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene is CCC(C)c1ccc(OCCOc2c(COC3CCCCC3)cc(C)cc2COC2CCCCC2)cc1.
What is the InChIKey of 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene?
The InChIKey is OHZKQLUNNURZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-4-26(3)27-15-17-32(18-16-27)34-19-20-35-33-28(23-36-30-11-7-5-8-12-30)21-25(2)22-29(33)24-37-31-13-9-6-10-14-31/h15-18,21-22,26,30-31H,4-14,19-20,23-24H2,1-3H3.
What are the key properties of 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene?
2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene has a molecular weight of 508.74 g/mol, XLogP of 8.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene is sourced from PubChem (CID 122415371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).