2-phenylmethoxyethane-1,1-diol

C9H12O3 — CID 59866645

IUPAC2-phenylmethoxyethane-1,1-diol
SMILESOC(O)COCc1ccccc1
InChIInChI=1S/C9H12O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyNBBMOZIKEXAQGC-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.51
Rot. Bonds4

About 2-phenylmethoxyethane-1,1-diol

2-phenylmethoxyethane-1,1-diol (PubChem CID 59866645) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-phenylmethoxyethane-1,1-diol.

Molecular Properties

Compound Name2-phenylmethoxyethane-1,1-diol
PubChem CID59866645
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-phenylmethoxyethane-1,1-diol
SMILESOC(O)COCc1ccccc1
InChIInChI=1S/C9H12O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyNBBMOZIKEXAQGC-UHFFFAOYSA-N
XLogP0.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-phenylmethoxyethane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
CID 172760983
CID 172760983
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
2-(2,2-dihydroxyethoxy)ethane-1,1-diol;phenol
CID 70186106
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethane-1,1-diol?
The IUPAC name of 2-phenylmethoxyethane-1,1-diol (CID 59866645) is 2-phenylmethoxyethane-1,1-diol.
What is the SMILES notation for 2-phenylmethoxyethane-1,1-diol?
The canonical SMILES for 2-phenylmethoxyethane-1,1-diol is OC(O)COCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethane-1,1-diol?
The InChIKey is NBBMOZIKEXAQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2.
What are the key properties of 2-phenylmethoxyethane-1,1-diol?
2-phenylmethoxyethane-1,1-diol has a molecular weight of 168.19 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethane-1,1-diol is sourced from PubChem (CID 59866645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).