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

C16H16O3 — CID 82646447

IUPACmethyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C)c2ccccc12
InChIInChI=1S/C16H16O3/c1-11-7-8-14(13-6-4-3-5-12(11)13)15(17)9-10-16(18)19-2/h3-8H,9-10H2,1-2H3
InChIKeyLIJUIZBASGAMOW-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.28
Rot. Bonds4

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

methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate (PubChem CID 82646447) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
PubChem CID82646447
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Namemethyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C)c2ccccc12
InChIInChI=1S/C16H16O3/c1-11-7-8-14(13-6-4-3-5-12(11)13)15(17)9-10-16(18)19-2/h3-8H,9-10H2,1-2H3
InChIKeyLIJUIZBASGAMOW-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-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
1-(4-methylnaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050959
3-amino-1-(2,3-dimethoxy-4-methylphenyl)propan-1-one
CID 117319773
N,4-dimethylnaphthalene-1-carboxamide
CID 90054861
1-(4-methylnaphthalen-1-yl)-3-morpholin-4-ylpropan-1-one
CID 82050956
methyl 8-oxo-8-perylen-3-yloctanoate
CID 86605550
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
2-(4-aminophenoxy)-1-(4-methylnaphthalen-1-yl)ethanone
CID 46307752
1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone
CID 82050973
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate (CID 82646447) is methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(C)c2ccccc12.
What is the InChIKey of methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate?
The InChIKey is LIJUIZBASGAMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-7-8-14(13-6-4-3-5-12(11)13)15(17)9-10-16(18)19-2/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate?
methyl 4-(4-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-(4-methylnaphthalen-1-yl)-4-oxobutanoate is sourced from PubChem (CID 82646447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).