2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol

C25H36O4 — CID 149122103

IUPAC2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol
SMILESCC(C)(COCC(CO)OCc1ccccc1)CC(C)(C)COc1ccccc1
InChIInChI=1S/C25H36O4/c1-24(2,18-25(3,4)20-29-22-13-9-6-10-14-22)19-27-17-23(15-26)28-16-21-11-7-5-8-12-21/h5-14,23,26H,15-20H2,1-4H3
InChIKeyQZSLPMGEZMVDNB-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.10
Rot. Bonds13

About 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol

2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol (PubChem CID 149122103) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol.

Molecular Properties

Compound Name2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol
PubChem CID149122103
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol
SMILESCC(C)(COCC(CO)OCc1ccccc1)CC(C)(C)COc1ccccc1
InChIInChI=1S/C25H36O4/c1-24(2,18-25(3,4)20-29-22-13-9-6-10-14-22)19-27-17-23(15-26)28-16-21-11-7-5-8-12-21/h5-14,23,26H,15-20H2,1-4H3
InChIKeyQZSLPMGEZMVDNB-UHFFFAOYSA-N
XLogP5.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol?
The IUPAC name of 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol (CID 149122103) is 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol.
What is the SMILES notation for 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol?
The canonical SMILES for 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol is CC(C)(COCC(CO)OCc1ccccc1)CC(C)(C)COc1ccccc1.
What is the InChIKey of 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol?
The InChIKey is QZSLPMGEZMVDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-24(2,18-25(3,4)20-29-22-13-9-6-10-14-22)19-27-17-23(15-26)28-16-21-11-7-5-8-12-21/h5-14,23,26H,15-20H2,1-4H3.
What are the key properties of 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol?
2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol has a molecular weight of 400.56 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-3-(2,2,4,4-tetramethyl-5-phenoxypentoxy)propan-1-ol is sourced from PubChem (CID 149122103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).