methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate

C16H16O3 — CID 82550346

IUPACmethyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C16H16O3/c1-11-7-8-12-5-3-4-6-13(12)16(11)14(17)9-10-15(18)19-2/h3-8H,9-10H2,1-2H3
InChIKeyKIVHRZPAXKQXNJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate

methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate (PubChem CID 82550346) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
PubChem CID82550346
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Namemethyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C16H16O3/c1-11-7-8-12-5-3-4-6-13(12)16(11)14(17)9-10-15(18)19-2/h3-8H,9-10H2,1-2H3
InChIKeyKIVHRZPAXKQXNJ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
CID 82550382
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82646447
1-(2-methylnaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052523
1-(2-methylnaphthalen-1-yl)-2-methylsulfonylethanone
CID 81428930
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
CID 71614454
2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine
CID 162190058
2-(4-bromophenyl)-1-(2-methylnaphthalen-1-yl)ethanone
CID 81430854
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
(4-bromophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 81430357

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate (CID 82550346) is methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1c(C)ccc2ccccc12.
What is the InChIKey of methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate?
The InChIKey is KIVHRZPAXKQXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-7-8-12-5-3-4-6-13(12)16(11)14(17)9-10-15(18)19-2/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate?
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate has a molecular weight of 256.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate is sourced from PubChem (CID 82550346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).