11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol

C53H84O6 — CID 102322875

IUPAC11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol
SMILESCC(c1ccc(OCCCCCCCCCCCO)cc1)(c1ccc(OCCCCCCCCCCCO)cc1)c1ccc(OCCCCCCCCCCCO)cc1
InChIInChI=1S/C53H84O6/c1-53(47-29-35-50(36-30-47)57-44-26-20-14-8-2-5-11-17-23-41-54,48-31-37-51(38-32-48)58-45-27-21-15-9-3-6-12-18-24-42-55)49-33-39-52(40-34-49)59-46-28-22-16-10-4-7-13-19-25-43-56/h29-40,54-56H,2-28,41-46H2,1H3
InChIKeyPUYQLZUPKCWXAK-UHFFFAOYSA-N
MW817.25 g/mol
LogP13.69
Rot. Bonds39

About 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol

11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol (PubChem CID 102322875) has the molecular formula C53H84O6 and a molecular weight of 817.25 g/mol. Its IUPAC name is 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol.

Molecular Properties

Compound Name11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol
PubChem CID102322875
Molecular FormulaC53H84O6
Molecular Weight817.25 g/mol
Exact Mass816.63
IUPAC Name11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol
SMILESCC(c1ccc(OCCCCCCCCCCCO)cc1)(c1ccc(OCCCCCCCCCCCO)cc1)c1ccc(OCCCCCCCCCCCO)cc1
InChIInChI=1S/C53H84O6/c1-53(47-29-35-50(36-30-47)57-44-26-20-14-8-2-5-11-17-23-41-54,48-31-37-51(38-32-48)58-45-27-21-15-9-3-6-12-18-24-42-55)49-33-39-52(40-34-49)59-46-28-22-16-10-4-7-13-19-25-43-56/h29-40,54-56H,2-28,41-46H2,1H3
InChIKeyPUYQLZUPKCWXAK-UHFFFAOYSA-N
XLogP13.69
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(4-ethoxyphenoxy)nonan-1-ol
CID 138493488
5-(4-propoxyphenoxy)pentan-1-ol
CID 62227500
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentan-1-ol
CID 102215310
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
5-[4-[(tert-butylamino)methyl]phenoxy]pentan-1-ol
CID 63062040
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol
CID 18751426
6-(4-iodophenoxy)hexan-1-ol
CID 58609394
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
7-phenoxyheptan-1-ol
CID 15856264

Frequently Asked Questions

What is the IUPAC name of 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol?
The IUPAC name of 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol (CID 102322875) is 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol.
What is the SMILES notation for 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol?
The canonical SMILES for 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol is CC(c1ccc(OCCCCCCCCCCCO)cc1)(c1ccc(OCCCCCCCCCCCO)cc1)c1ccc(OCCCCCCCCCCCO)cc1.
What is the InChIKey of 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol?
The InChIKey is PUYQLZUPKCWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O6/c1-53(47-29-35-50(36-30-47)57-44-26-20-14-8-2-5-11-17-23-41-54,48-31-37-51(38-32-48)58-45-27-21-15-9-3-6-12-18-24-42-55)49-33-39-52(40-34-49)59-46-28-22-16-10-4-7-13-19-25-43-56/h29-40,54-56H,2-28,41-46H2,1H3.
What are the key properties of 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol?
11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol has a molecular weight of 817.25 g/mol, XLogP of 13.69, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol is sourced from PubChem (CID 102322875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).