2,2-diethoxy-1-(3-methylphenyl)ethanol

C13H20O3 — CID 79494986

IUPAC2,2-diethoxy-1-(3-methylphenyl)ethanol
SMILESCCOC(OCC)C(O)c1cccc(C)c1
InChIInChI=1S/C13H20O3/c1-4-15-13(16-5-2)12(14)11-8-6-7-10(3)9-11/h6-9,12-14H,4-5H2,1-3H3
InChIKeyNPFXJGSZCXQYOW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.43
Rot. Bonds6

About 2,2-diethoxy-1-(3-methylphenyl)ethanol

2,2-diethoxy-1-(3-methylphenyl)ethanol (PubChem CID 79494986) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,2-diethoxy-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name2,2-diethoxy-1-(3-methylphenyl)ethanol
PubChem CID79494986
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2,2-diethoxy-1-(3-methylphenyl)ethanol
SMILESCCOC(OCC)C(O)c1cccc(C)c1
InChIInChI=1S/C13H20O3/c1-4-15-13(16-5-2)12(14)11-8-6-7-10(3)9-11/h6-9,12-14H,4-5H2,1-3H3
InChIKeyNPFXJGSZCXQYOW-UHFFFAOYSA-N
XLogP2.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-(3-methylphenyl)pentan-1-ol
CID 116711307
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
2,2-diethoxy-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116543713
(1R)-2,2-diethoxy-1-naphthalen-2-ylethanol
CID 102400657
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
1,1-diethoxy-3-(3-methylphenyl)propan-2-ol
CID 79496151
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
3-(3-methylphenyl)pentan-2-ol
CID 130543430
2-ethoxy-1-(3-methylphenyl)butan-1-amine
CID 116716374
1-(3,5-difluorophenyl)-2,2-diethoxyethanol
CID 79496044
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-(3-methylphenyl)ethanol?
The IUPAC name of 2,2-diethoxy-1-(3-methylphenyl)ethanol (CID 79494986) is 2,2-diethoxy-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 2,2-diethoxy-1-(3-methylphenyl)ethanol?
The canonical SMILES for 2,2-diethoxy-1-(3-methylphenyl)ethanol is CCOC(OCC)C(O)c1cccc(C)c1.
What is the InChIKey of 2,2-diethoxy-1-(3-methylphenyl)ethanol?
The InChIKey is NPFXJGSZCXQYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-15-13(16-5-2)12(14)11-8-6-7-10(3)9-11/h6-9,12-14H,4-5H2,1-3H3.
What are the key properties of 2,2-diethoxy-1-(3-methylphenyl)ethanol?
2,2-diethoxy-1-(3-methylphenyl)ethanol has a molecular weight of 224.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 79494986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).