4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol

C30H38O3 — CID 174807108

IUPAC4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol
SMILESCCCC(CC(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIInChI=1S/C30H38O3/c1-5-9-23(24-10-13-28(31)20(6-2)16-24)19-27(25-11-14-29(32)21(7-3)17-25)26-12-15-30(33)22(8-4)18-26/h10-18,23,27,31-33H,5-9,19H2,1-4H3
InChIKeyFPZQGSYGPUXAKO-UHFFFAOYSA-N
MW446.63 g/mol
LogP7.60
Rot. Bonds10

About 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol

4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol (PubChem CID 174807108) has the molecular formula C30H38O3 and a molecular weight of 446.63 g/mol. Its IUPAC name is 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol.

Molecular Properties

Compound Name4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol
PubChem CID174807108
Molecular FormulaC30H38O3
Molecular Weight446.63 g/mol
Exact Mass446.28
IUPAC Name4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol
SMILESCCCC(CC(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIInChI=1S/C30H38O3/c1-5-9-23(24-10-13-28(31)20(6-2)16-24)19-27(25-11-14-29(32)21(7-3)17-25)26-12-15-30(33)22(8-4)18-26/h10-18,23,27,31-33H,5-9,19H2,1-4H3
InChIKeyFPZQGSYGPUXAKO-UHFFFAOYSA-N
XLogP7.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol?
The IUPAC name of 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol (CID 174807108) is 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol.
What is the SMILES notation for 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol?
The canonical SMILES for 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol is CCCC(CC(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1.
What is the InChIKey of 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol?
The InChIKey is FPZQGSYGPUXAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O3/c1-5-9-23(24-10-13-28(31)20(6-2)16-24)19-27(25-11-14-29(32)21(7-3)17-25)26-12-15-30(33)22(8-4)18-26/h10-18,23,27,31-33H,5-9,19H2,1-4H3.
What are the key properties of 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol?
4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol has a molecular weight of 446.63 g/mol, XLogP of 7.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol is sourced from PubChem (CID 174807108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).