2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol

C25H36O4 — CID 24843314

IUPAC2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol
SMILESCc1ccc(C(C)C)cc1OCC(CO)(CO)COc1cc(C(C)C)ccc1C
InChIInChI=1S/C25H36O4/c1-17(2)21-9-7-19(5)23(11-21)28-15-25(13-26,14-27)16-29-24-12-22(18(3)4)10-8-20(24)6/h7-12,17-18,26-27H,13-16H2,1-6H3
InChIKeyNFFNRYSRFFHGAB-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.98
Rot. Bonds10

About 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol

2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol (PubChem CID 24843314) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol
PubChem CID24843314
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol
SMILESCc1ccc(C(C)C)cc1OCC(CO)(CO)COc1cc(C(C)C)ccc1C
InChIInChI=1S/C25H36O4/c1-17(2)21-9-7-19(5)23(11-21)28-15-25(13-26,14-27)16-29-24-12-22(18(3)4)10-8-20(24)6/h7-12,17-18,26-27H,13-16H2,1-6H3
InChIKeyNFFNRYSRFFHGAB-UHFFFAOYSA-N
XLogP4.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-propan-2-yl-2-(2,2,2-trifluoroethoxy)benzene
CID 81005193
3,3-dimethyl-1-(2-methyl-5-propan-2-ylphenoxy)butan-2-one
CID 60623601
3-amino-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-ol
CID 64897303
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
2-(2-ethylbutoxy)-1-methyl-4-propan-2-ylbenzene
CID 82924112
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
2-(ethylamino)-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-ol
CID 64810580
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
CID 61035897
2-(ethoxymethoxy)-1-methyl-4-propan-2-ylbenzene
CID 81005195
1-(4-methylphenyl)-2-(2-methyl-5-propan-2-ylphenoxy)ethanol
CID 63466297
1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 112560709

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol?
The IUPAC name of 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol (CID 24843314) is 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol is Cc1ccc(C(C)C)cc1OCC(CO)(CO)COc1cc(C(C)C)ccc1C.
What is the InChIKey of 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol?
The InChIKey is NFFNRYSRFFHGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-17(2)21-9-7-19(5)23(11-21)28-15-25(13-26,14-27)16-29-24-12-22(18(3)4)10-8-20(24)6/h7-12,17-18,26-27H,13-16H2,1-6H3.
What are the key properties of 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol?
2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol has a molecular weight of 400.56 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol is sourced from PubChem (CID 24843314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).