2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol

C22H38O4 — CID 157091757

IUPAC2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol
SMILESCCC(C)(C)c1cc(C)cc(C(C)(C)CC)c1C(O)C(CO)(CO)CO
InChIInChI=1S/C22H38O4/c1-8-20(4,5)16-10-15(3)11-17(21(6,7)9-2)18(16)19(26)22(12-23,13-24)14-25/h10-11,19,23-26H,8-9,12-14H2,1-7H3
InChIKeyTVUMTPYVSCZWON-UHFFFAOYSA-N
MW366.54 g/mol
LogP3.37
Rot. Bonds9

About 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol

2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol (PubChem CID 157091757) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol
PubChem CID157091757
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol
SMILESCCC(C)(C)c1cc(C)cc(C(C)(C)CC)c1C(O)C(CO)(CO)CO
InChIInChI=1S/C22H38O4/c1-8-20(4,5)16-10-15(3)11-17(21(6,7)9-2)18(16)19(26)22(12-23,13-24)14-25/h10-11,19,23-26H,8-9,12-14H2,1-7H3
InChIKeyTVUMTPYVSCZWON-UHFFFAOYSA-N
XLogP3.37
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol with MolForge

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Related Compounds

1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 159607866
1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161318718
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159433660
2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol
CID 87080241
2-(2-chloro-3,5-dimethylphenyl)-2-methylpropan-1-ol
CID 117303450
4,5-dimethyl-2-(2-methylbutan-2-yl)phenol
CID 130033349
1-methyl-2,4-bis(2-methylbutan-2-yl)benzene
CID 20667880
2-tert-butyl-1-(methoxymethyl)-5-methyl-3-(2-methylbutan-2-yl)benzene;ethane
CID 177164254
(3-chloro-5-methylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 81316592
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
2-ethyl-2-[(2,4,6-trimethylphenyl)methylamino]propane-1,3-diol
CID 114010508

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol (CID 157091757) is 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol is CCC(C)(C)c1cc(C)cc(C(C)(C)CC)c1C(O)C(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol?
The InChIKey is TVUMTPYVSCZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-8-20(4,5)16-10-15(3)11-17(21(6,7)9-2)18(16)19(26)22(12-23,13-24)14-25/h10-11,19,23-26H,8-9,12-14H2,1-7H3.
What are the key properties of 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol?
2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol has a molecular weight of 366.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol is sourced from PubChem (CID 157091757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).