3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid

C14H12O4 — CID 19783487

IUPAC3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCc1cccc2ccccc12
InChIInChI=1S/C14H12O4/c15-13(16)8-14(17)18-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,15,16)
InChIKeyXHOBRGZCFVVPLL-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.36
Rot. Bonds4

About 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid

3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid (PubChem CID 19783487) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
PubChem CID19783487
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCc1cccc2ccccc12
InChIInChI=1S/C14H12O4/c15-13(16)8-14(17)18-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,15,16)
InChIKeyXHOBRGZCFVVPLL-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-ylmethyl propanoate
CID 13262702
naphthalen-1-ylmethyl N-ethylcarbamate
CID 139990746
naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7221887
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
naphthalen-1-ylmethyl 3-phenylprop-2-ynoate
CID 14782739
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
naphthalen-1-ylmethyl 2-(thiophene-2-carbonylamino)acetate
CID 926068
naphthalen-1-ylmethyl 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827559
naphthalen-1-ylmethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141427624
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221754

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid (CID 19783487) is 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid is O=C(O)CC(=O)OCc1cccc2ccccc12.
What is the InChIKey of 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid?
The InChIKey is XHOBRGZCFVVPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-13(16)8-14(17)18-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,15,16).
What are the key properties of 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid?
3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 19783487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).