2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol

C28H42O4 — CID 139685224

IUPAC2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol
SMILESCCCCCCCCCCC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-19-28(2,24-11-15-26(16-12-24)31-22-20-29)25-13-17-27(18-14-25)32-23-21-30/h11-18,29-30H,3-10,19-23H2,1-2H3
InChIKeyWYWJWROQEPDUGJ-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.27
Rot. Bonds17

About 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol

2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol (PubChem CID 139685224) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol
PubChem CID139685224
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol
SMILESCCCCCCCCCCC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-19-28(2,24-11-15-26(16-12-24)31-22-20-29)25-13-17-27(18-14-25)32-23-21-30/h11-18,29-30H,3-10,19-23H2,1-2H3
InChIKeyWYWJWROQEPDUGJ-UHFFFAOYSA-N
XLogP6.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methyloctan-2-yl)phenoxy]ethanol
CID 102437281
2-[4-[3-[4-(2-hydroxyethoxy)phenyl]octan-3-yl]phenoxy]ethanol
CID 139831972
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methyloctan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925855
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
2-[2-[2-[2-[2-[2-[2-[4-(2-methylheptan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 90471302
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-5-methylhexan-2-yl]phenoxy]ethanol
CID 21187272
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(3-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925876
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(3-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925878
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(3-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925879
1,1-bis(4-octadecoxyphenyl)decylphosphane
CID 22342118
2-phenoxyethanol;tetradecan-1-ol
CID 118450850
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol (CID 139685224) is 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol is CCCCCCCCCCC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol?
The InChIKey is WYWJWROQEPDUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-19-28(2,24-11-15-26(16-12-24)31-22-20-29)25-13-17-27(18-14-25)32-23-21-30/h11-18,29-30H,3-10,19-23H2,1-2H3.
What are the key properties of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol?
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol has a molecular weight of 442.64 g/mol, XLogP of 6.27, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol is sourced from PubChem (CID 139685224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).