4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid

C16H16O4 — CID 177255800

IUPAC4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
SMILESCOc1ccc2cc(C(C)CC(=O)C(=O)O)ccc2c1
InChIInChI=1S/C16H16O4/c1-10(7-15(17)16(18)19)11-3-4-13-9-14(20-2)6-5-12(13)8-11/h3-6,8-10H,7H2,1-2H3,(H,18,19)
InChIKeyVVUBAFWZBLLERS-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.00
Rot. Bonds5

About 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid

4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid (PubChem CID 177255800) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid.

Molecular Properties

Compound Name4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
PubChem CID177255800
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
SMILESCOc1ccc2cc(C(C)CC(=O)C(=O)O)ccc2c1
InChIInChI=1S/C16H16O4/c1-10(7-15(17)16(18)19)11-3-4-13-9-14(20-2)6-5-12(13)8-11/h3-6,8-10H,7H2,1-2H3,(H,18,19)
InChIKeyVVUBAFWZBLLERS-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207
N-[(2S)-2-(6-methoxynaphthalen-2-yl)propyl]carbamate
CID 170991435
[(2S)-2-(6-methoxynaphthalen-2-yl)propyl] 2-methylpropanoate
CID 141195522
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
CID 102408394
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-amine
CID 93286235
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
2-methoxy-6-(1-nitrosopropan-2-yl)naphthalene
CID 54435579
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
(3R)-3-amino-3-(6-methoxynaphthalen-2-yl)propanamide
CID 29060145

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid?
The IUPAC name of 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid (CID 177255800) is 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid.
What is the SMILES notation for 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid?
The canonical SMILES for 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid is COc1ccc2cc(C(C)CC(=O)C(=O)O)ccc2c1.
What is the InChIKey of 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid?
The InChIKey is VVUBAFWZBLLERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-10(7-15(17)16(18)19)11-3-4-13-9-14(20-2)6-5-12(13)8-11/h3-6,8-10H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid?
4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid is sourced from PubChem (CID 177255800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).