1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene

C40H66O12 — CID 155461334

IUPAC1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
SMILESCCCCCc1cc(OC(C)OCCOCCOCCOCCOC)c(-c2cccc(C)c2)c(OC(C)OCCOCCOCCOCCOC)c1
InChIInChI=1S/C40H66O12/c1-7-8-9-12-36-31-38(51-34(3)49-28-26-47-24-22-45-20-18-43-16-14-41-5)40(37-13-10-11-33(2)30-37)39(32-36)52-35(4)50-29-27-48-25-23-46-21-19-44-17-15-42-6/h10-11,13,30-32,34-35H,7-9,12,14-29H2,1-6H3
InChIKeyIWHJCWQQDFDAGM-UHFFFAOYSA-N
MW738.96 g/mol
LogP6.27
Rot. Bonds35

About 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene

1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene (PubChem CID 155461334) has the molecular formula C40H66O12 and a molecular weight of 738.96 g/mol. Its IUPAC name is 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene.

Molecular Properties

Compound Name1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
PubChem CID155461334
Molecular FormulaC40H66O12
Molecular Weight738.96 g/mol
Exact Mass738.46
IUPAC Name1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
SMILESCCCCCc1cc(OC(C)OCCOCCOCCOCCOC)c(-c2cccc(C)c2)c(OC(C)OCCOCCOCCOCCOC)c1
InChIInChI=1S/C40H66O12/c1-7-8-9-12-36-31-38(51-34(3)49-28-26-47-24-22-45-20-18-43-16-14-41-5)40(37-13-10-11-33(2)30-37)39(32-36)52-35(4)50-29-27-48-25-23-46-21-19-44-17-15-42-6/h10-11,13,30-32,34-35H,7-9,12,14-29H2,1-6H3
InChIKeyIWHJCWQQDFDAGM-UHFFFAOYSA-N
XLogP6.27
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
CID 155575868
2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
CID 174245324
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 155575696
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
3-(2-methoxypropan-2-yloxy)-2-(3-methylphenyl)-5-pentylphenol
CID 155461207
1-methoxy-2-(2-methoxyethoxy)ethane;1,3-xylene
CID 69199580
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575697
[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
CID 155575547
1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate
CID 155575798
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435
ethane;1-methyl-3-pentylbenzene
CID 143267779

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene?
The IUPAC name of 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene (CID 155461334) is 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene.
What is the SMILES notation for 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene?
The canonical SMILES for 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene is CCCCCc1cc(OC(C)OCCOCCOCCOCCOC)c(-c2cccc(C)c2)c(OC(C)OCCOCCOCCOCCOC)c1.
What is the InChIKey of 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene?
The InChIKey is IWHJCWQQDFDAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O12/c1-7-8-9-12-36-31-38(51-34(3)49-28-26-47-24-22-45-20-18-43-16-14-41-5)40(37-13-10-11-33(2)30-37)39(32-36)52-35(4)50-29-27-48-25-23-46-21-19-44-17-15-42-6/h10-11,13,30-32,34-35H,7-9,12,14-29H2,1-6H3.
What are the key properties of 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene?
1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene has a molecular weight of 738.96 g/mol, XLogP of 6.27, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene is sourced from PubChem (CID 155461334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).