ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate

C14H20O3 — CID 117049965

IUPACethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
SMILESCCOC(=O)C(C)(CCO)c1cccc(C)c1
InChIInChI=1S/C14H20O3/c1-4-17-13(16)14(3,8-9-15)12-7-5-6-11(2)10-12/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyHKYCAHFULNGUEV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.20
Rot. Bonds5

About ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate

ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate (PubChem CID 117049965) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
PubChem CID117049965
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
SMILESCCOC(=O)C(C)(CCO)c1cccc(C)c1
InChIInChI=1S/C14H20O3/c1-4-17-13(16)14(3,8-9-15)12-7-5-6-11(2)10-12/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyHKYCAHFULNGUEV-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
ethyl 2-(3-hydroxyphenyl)-2-methylbutanoate
CID 19091445
ethyl (2S)-3-hydroxy-2-methyl-2-(3-phenylphenyl)propanoate
CID 155818764
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
CID 103974849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate?
The IUPAC name of ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate (CID 117049965) is ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate is CCOC(=O)C(C)(CCO)c1cccc(C)c1.
What is the InChIKey of ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate?
The InChIKey is HKYCAHFULNGUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-17-13(16)14(3,8-9-15)12-7-5-6-11(2)10-12/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate?
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate is sourced from PubChem (CID 117049965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).