2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol

C26H38O4 — CID 21257879

IUPAC2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol
SMILESCc1cc(C(C)(CC(C)C)c2cc(C)c(OCCO)c(C)c2)cc(C)c1OCCO
InChIInChI=1S/C26H38O4/c1-17(2)16-26(7,22-12-18(3)24(19(4)13-22)29-10-8-27)23-14-20(5)25(21(6)15-23)30-11-9-28/h12-15,17,27-28H,8-11,16H2,1-7H3
InChIKeyBPUBWBIRORNLDL-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.01
Rot. Bonds10

About 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol

2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol (PubChem CID 21257879) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol
PubChem CID21257879
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol
SMILESCc1cc(C(C)(CC(C)C)c2cc(C)c(OCCO)c(C)c2)cc(C)c1OCCO
InChIInChI=1S/C26H38O4/c1-17(2)16-26(7,22-12-18(3)24(19(4)13-22)29-10-8-27)23-14-20(5)25(21(6)15-23)30-11-9-28/h12-15,17,27-28H,8-11,16H2,1-7H3
InChIKeyBPUBWBIRORNLDL-UHFFFAOYSA-N
XLogP5.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol?
The IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol (CID 21257879) is 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol is Cc1cc(C(C)(CC(C)C)c2cc(C)c(OCCO)c(C)c2)cc(C)c1OCCO.
What is the InChIKey of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol?
The InChIKey is BPUBWBIRORNLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-17(2)16-26(7,22-12-18(3)24(19(4)13-22)29-10-8-27)23-14-20(5)25(21(6)15-23)30-11-9-28/h12-15,17,27-28H,8-11,16H2,1-7H3.
What are the key properties of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol?
2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol has a molecular weight of 414.59 g/mol, XLogP of 5.01, 10 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)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol is sourced from PubChem (CID 21257879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).