1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol

C26H38O4 — CID 10093247

IUPAC1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol
SMILESCCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1OCC(O)C(C)C
InChIInChI=1S/C26H38O4/c1-6-20-14-23(9-10-25(20)30-17-24(29)18(2)3)26(4,5)12-11-19-7-8-21(15-27)22(13-19)16-28/h7-10,13-14,18,24,27-29H,6,11-12,15-17H2,1-5H3
InChIKeyZSXHPVQEBJCUGL-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.54
Rot. Bonds11

About 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol

1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol (PubChem CID 10093247) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol
PubChem CID10093247
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol
SMILESCCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1OCC(O)C(C)C
InChIInChI=1S/C26H38O4/c1-6-20-14-23(9-10-25(20)30-17-24(29)18(2)3)26(4,5)12-11-19-7-8-21(15-27)22(13-19)16-28/h7-10,13-14,18,24,27-29H,6,11-12,15-17H2,1-5H3
InChIKeyZSXHPVQEBJCUGL-UHFFFAOYSA-N
XLogP4.54
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol?
The IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol (CID 10093247) is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol?
The canonical SMILES for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol is CCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1OCC(O)C(C)C.
What is the InChIKey of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol?
The InChIKey is ZSXHPVQEBJCUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-6-20-14-23(9-10-25(20)30-17-24(29)18(2)3)26(4,5)12-11-19-7-8-21(15-27)22(13-19)16-28/h7-10,13-14,18,24,27-29H,6,11-12,15-17H2,1-5H3.
What are the key properties of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol?
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol has a molecular weight of 414.59 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol is sourced from PubChem (CID 10093247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).