ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate

C17H20O4 — CID 171898110

IUPACethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C)c2ccccc12
InChIInChI=1S/C17H20O4/c1-3-21-16(19)10-15(18)17(20)14-9-8-11(2)12-6-4-5-7-13(12)14/h4-9,15,17-18,20H,3,10H2,1-2H3
InChIKeyXZYRNMMXQGEUMC-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate

ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate (PubChem CID 171898110) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
PubChem CID171898110
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C)c2ccccc12
InChIInChI=1S/C17H20O4/c1-3-21-16(19)10-15(18)17(20)14-9-8-11(2)12-6-4-5-7-13(12)14/h4-9,15,17-18,20H,3,10H2,1-2H3
InChIKeyXZYRNMMXQGEUMC-UHFFFAOYSA-N
XLogP2.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171228563
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
3-amino-1-(4-methylnaphthalen-1-yl)propane-1,2-diol
CID 170828749
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822662
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate (CID 171898110) is ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate is CCOC(=O)CC(O)C(O)c1ccc(C)c2ccccc12.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate?
The InChIKey is XZYRNMMXQGEUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-21-16(19)10-15(18)17(20)14-9-8-11(2)12-6-4-5-7-13(12)14/h4-9,15,17-18,20H,3,10H2,1-2H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate?
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate has a molecular weight of 288.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate is sourced from PubChem (CID 171898110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).