ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate

C14H20O4 — CID 171865944

IUPACethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(C(C)C)c1
InChIInChI=1S/C14H20O4/c1-4-18-14(17)13(16)12(15)11-7-5-6-10(8-11)9(2)3/h5-9,12-13,15-16H,4H2,1-3H3
InChIKeyKBOJOOXRQCAUBQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate

ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate (PubChem CID 171865944) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
PubChem CID171865944
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(C(C)C)c1
InChIInChI=1S/C14H20O4/c1-4-18-14(17)13(16)12(15)11-7-5-6-10(8-11)9(2)3/h5-9,12-13,15-16H,4H2,1-3H3
InChIKeyKBOJOOXRQCAUBQ-UHFFFAOYSA-N
XLogP1.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
CID 171865651
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
CID 171866227
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate
CID 86739330
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
2-methyl-1-(3-propan-2-ylphenyl)propan-1-ol
CID 22486943
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate (CID 171865944) is ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate is CCOC(=O)C(O)C(O)c1cccc(C(C)C)c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate?
The InChIKey is KBOJOOXRQCAUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-18-14(17)13(16)12(15)11-7-5-6-10(8-11)9(2)3/h5-9,12-13,15-16H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate?
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate has a molecular weight of 252.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 171865944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).