ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate

C13H18O4 — CID 141091665

IUPACethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
SMILESCCOC(=O)C(O)(c1ccc(C)cc1)C(C)O
InChIInChI=1S/C13H18O4/c1-4-17-12(15)13(16,10(3)14)11-7-5-9(2)6-8-11/h5-8,10,14,16H,4H2,1-3H3
InChIKeyASHKAMFUHDUUKI-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.13
Rot. Bonds4

About ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate

ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate (PubChem CID 141091665) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
PubChem CID141091665
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
SMILESCCOC(=O)C(O)(c1ccc(C)cc1)C(C)O
InChIInChI=1S/C13H18O4/c1-4-17-12(15)13(16,10(3)14)11-7-5-9(2)6-8-11/h5-8,10,14,16H,4H2,1-3H3
InChIKeyASHKAMFUHDUUKI-UHFFFAOYSA-N
XLogP1.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl 2-(butan-2-ylamino)-2-(4-methylphenyl)propanoate
CID 54907922
ethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-phenylbutanoate
CID 134955968
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid
CID 141252571
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
CID 62213944
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
ethyl 2-(aminomethyl)-4-methyl-2-[(4-methylphenyl)methyl]pentanoate
CID 106488870
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate?
The IUPAC name of ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate (CID 141091665) is ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate is CCOC(=O)C(O)(c1ccc(C)cc1)C(C)O.
What is the InChIKey of ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate?
The InChIKey is ASHKAMFUHDUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12(15)13(16,10(3)14)11-7-5-9(2)6-8-11/h5-8,10,14,16H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate?
ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate has a molecular weight of 238.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate is sourced from PubChem (CID 141091665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).