2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol

C26H42O3 — CID 154403059

IUPAC2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol
SMILESCCC1(CC)CCC(Oc2cccc(O)c2OC2CCC(CC)(CC)CC2)CC1
InChIInChI=1S/C26H42O3/c1-5-25(6-2)16-12-20(13-17-25)28-23-11-9-10-22(27)24(23)29-21-14-18-26(7-3,8-4)19-15-21/h9-11,20-21,27H,5-8,12-19H2,1-4H3
InChIKeyWELFGIFNJFLRSA-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.65
Rot. Bonds8

About 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol

2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol (PubChem CID 154403059) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol.

Molecular Properties

Compound Name2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol
PubChem CID154403059
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol
SMILESCCC1(CC)CCC(Oc2cccc(O)c2OC2CCC(CC)(CC)CC2)CC1
InChIInChI=1S/C26H42O3/c1-5-25(6-2)16-12-20(13-17-25)28-23-11-9-10-22(27)24(23)29-21-14-18-26(7-3,8-4)19-15-21/h9-11,20-21,27H,5-8,12-19H2,1-4H3
InChIKeyWELFGIFNJFLRSA-UHFFFAOYSA-N
XLogP7.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol?
The IUPAC name of 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol (CID 154403059) is 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol.
What is the SMILES notation for 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol?
The canonical SMILES for 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol is CCC1(CC)CCC(Oc2cccc(O)c2OC2CCC(CC)(CC)CC2)CC1.
What is the InChIKey of 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol?
The InChIKey is WELFGIFNJFLRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-5-25(6-2)16-12-20(13-17-25)28-23-11-9-10-22(27)24(23)29-21-14-18-26(7-3,8-4)19-15-21/h9-11,20-21,27H,5-8,12-19H2,1-4H3.
What are the key properties of 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol?
2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol has a molecular weight of 402.62 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4,4-diethylcyclohexyl)oxy]phenol is sourced from PubChem (CID 154403059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).