4-naphthalen-1-yloxy-3,4-dioxobutanoic acid

C14H10O5 — CID 54039245

IUPAC4-naphthalen-1-yloxy-3,4-dioxobutanoic acid
SMILESO=C(O)CC(=O)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C14H10O5/c15-11(8-13(16)17)14(18)19-12-7-3-5-9-4-1-2-6-10(9)12/h1-7H,8H2,(H,16,17)
InChIKeyLLDYWZUWHQORHW-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.79
Rot. Bonds4

About 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid

4-naphthalen-1-yloxy-3,4-dioxobutanoic acid (PubChem CID 54039245) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-naphthalen-1-yloxy-3,4-dioxobutanoic acid
PubChem CID54039245
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name4-naphthalen-1-yloxy-3,4-dioxobutanoic acid
SMILESO=C(O)CC(=O)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C14H10O5/c15-11(8-13(16)17)14(18)19-12-7-3-5-9-4-1-2-6-10(9)12/h1-7H,8H2,(H,16,17)
InChIKeyLLDYWZUWHQORHW-UHFFFAOYSA-N
XLogP1.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
2-(naphthalen-1-yloxycarbonylamino)acetic acid
CID 82294572
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
naphthalen-1-yl N-methylcarbamate
CID 23447097
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl 2-chloroacetate
CID 588968
calcium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173073118
magnesium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173327127
naphthalen-1-yl 2-prop-2-enoxyprop-2-enoate
CID 176885863
naphthalen-1-yl 2-methylpent-2-enoate
CID 174366930

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid?
The IUPAC name of 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid (CID 54039245) is 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid.
What is the SMILES notation for 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid?
The canonical SMILES for 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid is O=C(O)CC(=O)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid?
The InChIKey is LLDYWZUWHQORHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c15-11(8-13(16)17)14(18)19-12-7-3-5-9-4-1-2-6-10(9)12/h1-7H,8H2,(H,16,17).
What are the key properties of 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid?
4-naphthalen-1-yloxy-3,4-dioxobutanoic acid has a molecular weight of 258.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yloxy-3,4-dioxobutanoic acid is sourced from PubChem (CID 54039245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).