2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol

C16H26O5 — CID 131987442

IUPAC2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COCCCCOCc1ccccc1
InChIInChI=1S/C16H26O5/c17-11-16(12-18,13-19)14-21-9-5-4-8-20-10-15-6-2-1-3-7-15/h1-3,6-7,17-19H,4-5,8-14H2
InChIKeyWXDYOLICOWTJDV-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.96
Rot. Bonds12

About 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol (PubChem CID 131987442) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
PubChem CID131987442
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COCCCCOCc1ccccc1
InChIInChI=1S/C16H26O5/c17-11-16(12-18,13-19)14-21-9-5-4-8-20-10-15-6-2-1-3-7-15/h1-3,6-7,17-19H,4-5,8-14H2
InChIKeyWXDYOLICOWTJDV-UHFFFAOYSA-N
XLogP0.96
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
CID 175512316
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
2,2-dimethyl-3-(3-phenylmethoxypropoxy)propan-1-ol
CID 165127154
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
CID 174146659
3-[3-(3-deuteriopropoxy)-2,2-bis(3-deuteriopropoxymethyl)propoxy]propoxymethylbenzene
CID 118402269
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
2-(2-phenylmethoxyethoxy)ethoxymethanol
CID 57257914
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol (CID 131987442) is 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol is OCC(CO)(CO)COCCCCOCc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol?
The InChIKey is WXDYOLICOWTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c17-11-16(12-18,13-19)14-21-9-5-4-8-20-10-15-6-2-1-3-7-15/h1-3,6-7,17-19H,4-5,8-14H2.
What are the key properties of 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol has a molecular weight of 298.38 g/mol, XLogP of 0.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol is sourced from PubChem (CID 131987442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).