6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol

C46H70O6 — CID 162478349

IUPAC6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol
SMILESCCCCCCOc1cc(CCCCCCO)cc(COc2cc(CC)cc(OCc3cc(CCCCCCO)cc(OCCCCCC)c3)c2)c1
InChIInChI=1S/C46H70O6/c1-4-7-9-19-25-49-43-31-39(21-15-11-13-17-23-47)27-41(33-43)36-51-45-29-38(6-3)30-46(35-45)52-37-42-28-40(22-16-12-14-18-24-48)32-44(34-42)50-26-20-10-8-5-2/h27-35,47-48H,4-26,36-37H2,1-3H3
InChIKeyGTXUICWHSFNEHA-UHFFFAOYSA-N
MW719.06 g/mol
LogP11.52
Rot. Bonds31

About 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol

6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol (PubChem CID 162478349) has the molecular formula C46H70O6 and a molecular weight of 719.06 g/mol. Its IUPAC name is 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol.

Molecular Properties

Compound Name6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol
PubChem CID162478349
Molecular FormulaC46H70O6
Molecular Weight719.06 g/mol
Exact Mass718.52
IUPAC Name6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol
SMILESCCCCCCOc1cc(CCCCCCO)cc(COc2cc(CC)cc(OCc3cc(CCCCCCO)cc(OCCCCCC)c3)c2)c1
InChIInChI=1S/C46H70O6/c1-4-7-9-19-25-49-43-31-39(21-15-11-13-17-23-47)27-41(33-43)36-51-45-29-38(6-3)30-46(35-45)52-37-42-28-40(22-16-12-14-18-24-48)32-44(34-42)50-26-20-10-8-5-2/h27-35,47-48H,4-26,36-37H2,1-3H3
InChIKeyGTXUICWHSFNEHA-UHFFFAOYSA-N
XLogP11.52
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.06
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
[6-[[3-(4-octadecoxybutyl)-5-(3-octadecoxypropoxy)phenyl]methoxy]naphthalen-2-yl]methanol
CID 164850261
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
(3,5-dipentoxyphenyl)methanol
CID 121005447
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
4-[3,5-bis(phenylmethoxy)phenyl]butan-1-ol
CID 160694879
2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol
CID 176949214
(3-butoxy-5-butylphenyl)methanol
CID 118269486
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol?
The IUPAC name of 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol (CID 162478349) is 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol.
What is the SMILES notation for 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol?
The canonical SMILES for 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol is CCCCCCOc1cc(CCCCCCO)cc(COc2cc(CC)cc(OCc3cc(CCCCCCO)cc(OCCCCCC)c3)c2)c1.
What is the InChIKey of 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol?
The InChIKey is GTXUICWHSFNEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O6/c1-4-7-9-19-25-49-43-31-39(21-15-11-13-17-23-47)27-41(33-43)36-51-45-29-38(6-3)30-46(35-45)52-37-42-28-40(22-16-12-14-18-24-48)32-44(34-42)50-26-20-10-8-5-2/h27-35,47-48H,4-26,36-37H2,1-3H3.
What are the key properties of 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol?
6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol has a molecular weight of 719.06 g/mol, XLogP of 11.52, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol is sourced from PubChem (CID 162478349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).