2-(naphthalene-1-carbonyl)-3-oxobutanoic acid

C15H12O4 — CID 53441615

IUPAC2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C15H12O4/c1-9(16)13(15(18)19)14(17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3,(H,18,19)
InChIKeyIQZDFBKWQBDDSA-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.31
Rot. Bonds4

About 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid

2-(naphthalene-1-carbonyl)-3-oxobutanoic acid (PubChem CID 53441615) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
PubChem CID53441615
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C15H12O4/c1-9(16)13(15(18)19)14(17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3,(H,18,19)
InChIKeyIQZDFBKWQBDDSA-UHFFFAOYSA-N
XLogP2.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.31
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

2-iodo-1-naphthalen-1-ylbutane-1,3-dione
CID 165350066
(E)-4-hydroxy-3-naphthalen-1-ylpent-3-en-2-one
CID 15967864
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
2-aminopropanoic acid;naphthalene-1-carboxamide
CID 174834976
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
(2S)-2-amino-3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 173056322
2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
CID 87145288
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
4-amino-2-methyl-1-naphthalen-1-ylbutan-1-one
CID 116595056

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid?
The IUPAC name of 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid (CID 53441615) is 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid?
The canonical SMILES for 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid is CC(=O)C(C(=O)O)C(=O)c1cccc2ccccc12.
What is the InChIKey of 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid?
The InChIKey is IQZDFBKWQBDDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-9(16)13(15(18)19)14(17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3,(H,18,19).
What are the key properties of 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid?
2-(naphthalene-1-carbonyl)-3-oxobutanoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalene-1-carbonyl)-3-oxobutanoic acid is sourced from PubChem (CID 53441615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).