ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate

C13H20O3 — CID 144861707

IUPACethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
SMILESCC.COC(=O)CC(O)c1ccccc1C
InChIInChI=1S/C11H14O3.C2H6/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2;1-2/h3-6,10,12H,7H2,1-2H3;1-2H3
InChIKeyGDXTZCKDJAWOFZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds3

About ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate

ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate (PubChem CID 144861707) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
PubChem CID144861707
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
SMILESCC.COC(=O)CC(O)c1ccccc1C
InChIInChI=1S/C11H14O3.C2H6/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2;1-2/h3-6,10,12H,7H2,1-2H3;1-2H3
InChIKeyGDXTZCKDJAWOFZ-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
2-(methylamino)-1-(2-methylphenyl)ethanol
CID 14888492
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate?
The IUPAC name of ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate (CID 144861707) is ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate is CC.COC(=O)CC(O)c1ccccc1C.
What is the InChIKey of ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate?
The InChIKey is GDXTZCKDJAWOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C2H6/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2;1-2/h3-6,10,12H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate?
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 144861707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).