4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid

C16H16O4 — CID 14965689

IUPAC4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C16H16O4/c1-20-16(19)13(10-15(17)18)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13H,9-10H2,1H3,(H,17,18)
InChIKeyLJSMGWBQOFWAPJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.65
Rot. Bonds5

About 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid

4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid (PubChem CID 14965689) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid
PubChem CID14965689
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C16H16O4/c1-20-16(19)13(10-15(17)18)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13H,9-10H2,1H3,(H,17,18)
InChIKeyLJSMGWBQOFWAPJ-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid (CID 14965689) is 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid is COC(=O)C(CC(=O)O)Cc1cccc2ccccc12.
What is the InChIKey of 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid?
The InChIKey is LJSMGWBQOFWAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-20-16(19)13(10-15(17)18)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13H,9-10H2,1H3,(H,17,18).
What are the key properties of 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid?
4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 14965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).