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

C25H36O4 — CID 11741732

IUPAC1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol
SMILESCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1OCC(O)C(C)C
InChIInChI=1S/C25H36O4/c1-17(2)23(28)16-29-24-9-8-22(12-18(24)3)25(4,5)11-10-19-6-7-20(14-26)21(13-19)15-27/h6-9,12-13,17,23,26-28H,10-11,14-16H2,1-5H3
InChIKeyAOEXEFLSYMGACL-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.29
Rot. Bonds10

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

1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol (PubChem CID 11741732) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol
PubChem CID11741732
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol
SMILESCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1OCC(O)C(C)C
InChIInChI=1S/C25H36O4/c1-17(2)23(28)16-29-24-9-8-22(12-18(24)3)25(4,5)11-10-19-6-7-20(14-26)21(13-19)15-27/h6-9,12-13,17,23,26-28H,10-11,14-16H2,1-5H3
InChIKeyAOEXEFLSYMGACL-UHFFFAOYSA-N
XLogP4.29
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol
CID 10093247
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol
CID 10341872
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol
CID 10003597
1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-4-methylpentan-3-ol
CID 10451827
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
4-[2-[4-(2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]-2-methylphenol
CID 146177386
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one
CID 91584767
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 159694859
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium
CID 2086214
1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol
CID 163915654
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol?
The IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol (CID 11741732) is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol?
The canonical SMILES for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol is Cc1cc(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-methylphenoxy]-3-methylbutan-2-ol?
The InChIKey is AOEXEFLSYMGACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-17(2)23(28)16-29-24-9-8-22(12-18(24)3)25(4,5)11-10-19-6-7-20(14-26)21(13-19)15-27/h6-9,12-13,17,23,26-28H,10-11,14-16H2,1-5H3.
What are the key properties of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol?
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol has a molecular weight of 400.56 g/mol, XLogP of 4.29, 10 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-methylphenoxy]-3-methylbutan-2-ol is sourced from PubChem (CID 11741732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).