ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate

C17H20O3 — CID 79298470

IUPACethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
SMILESCCOC(=O)C(C)(O)C(C)c1cccc2ccccc12
InChIInChI=1S/C17H20O3/c1-4-20-16(18)17(3,19)12(2)14-11-7-9-13-8-5-6-10-15(13)14/h5-12,19H,4H2,1-3H3
InChIKeyVYSBEQOHLXVDFS-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate

ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate (PubChem CID 79298470) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
PubChem CID79298470
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nameethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
SMILESCCOC(=O)C(C)(O)C(C)c1cccc2ccccc12
InChIInChI=1S/C17H20O3/c1-4-20-16(18)17(3,19)12(2)14-11-7-9-13-8-5-6-10-15(13)14/h5-12,19H,4H2,1-3H3
InChIKeyVYSBEQOHLXVDFS-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
CID 129382267
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
ethyl 2-ethyl-2-hydroxy-3-(2-methylphenyl)butanoate
CID 79298581
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
1-amino-2-naphthalen-1-yl-1-phenylpropan-1-ol;hydrochloride
CID 174387641
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate?
The IUPAC name of ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate (CID 79298470) is ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate?
The canonical SMILES for ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate is CCOC(=O)C(C)(O)C(C)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate?
The InChIKey is VYSBEQOHLXVDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-4-20-16(18)17(3,19)12(2)14-11-7-9-13-8-5-6-10-15(13)14/h5-12,19H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate?
ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate has a molecular weight of 272.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate is sourced from PubChem (CID 79298470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).