1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol

C21H28O3 — CID 121215502

IUPAC1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)COc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H28O3/c1-13-7-15(3)20(16(4)8-13)23-11-19(22)12-24-21-17(5)9-14(2)10-18(21)6/h7-10,19,22H,11-12H2,1-6H3
InChIKeyQAMIBKBKPRWTHA-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.36
Rot. Bonds6

About 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol

1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol (PubChem CID 121215502) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
PubChem CID121215502
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)COc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H28O3/c1-13-7-15(3)20(16(4)8-13)23-11-19(22)12-24-21-17(5)9-14(2)10-18(21)6/h7-10,19,22H,11-12H2,1-6H3
InChIKeyQAMIBKBKPRWTHA-UHFFFAOYSA-N
XLogP4.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4,6-trimethylphenoxy)butan-2-ol
CID 61218210
5-methyl-1-(2,4,6-trimethylphenoxy)hexan-2-ol
CID 158039757
tert-butyl-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]azanium
CID 786489
1-pyridin-2-yloxy-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 71254072
1-(3,5-dimethylpiperidin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 3415680
1-morpholin-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol;hydrochloride
CID 11971912
3-[4-(hydroxymethyl)-2,6-dimethylphenoxy]propane-1,2-diol
CID 82850178
1-amino-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 64821908
1-(4-ethylphenyl)-2-(2,4,6-trimethylphenoxy)ethanol
CID 63467021
[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
CID 58185814
3,3-dimethyl-1-(2,4,6-trimethylphenoxy)butan-2-amine
CID 61220683
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol (CID 121215502) is 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(OCC(O)COc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol?
The InChIKey is QAMIBKBKPRWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-13-7-15(3)20(16(4)8-13)23-11-19(22)12-24-21-17(5)9-14(2)10-18(21)6/h7-10,19,22H,11-12H2,1-6H3.
What are the key properties of 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol?
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol has a molecular weight of 328.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 121215502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).