5-(2-oxopropyl)naphthalene-1-carboxylic acid

C14H12O3 — CID 174847527

IUPAC5-(2-oxopropyl)naphthalene-1-carboxylic acid
SMILESCC(=O)Cc1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C14H12O3/c1-9(15)8-10-4-2-6-12-11(10)5-3-7-13(12)14(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyTVJTZDFJXOJKOC-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.67
Rot. Bonds3

About 5-(2-oxopropyl)naphthalene-1-carboxylic acid

5-(2-oxopropyl)naphthalene-1-carboxylic acid (PubChem CID 174847527) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(2-oxopropyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(2-oxopropyl)naphthalene-1-carboxylic acid
PubChem CID174847527
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name5-(2-oxopropyl)naphthalene-1-carboxylic acid
SMILESCC(=O)Cc1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C14H12O3/c1-9(15)8-10-4-2-6-12-11(10)5-3-7-13(12)14(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyTVJTZDFJXOJKOC-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1-(5-methylnaphthalen-1-yl)propan-2-one
CID 59096635
5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
CID 158385324
1-[5-(trifluoromethyl)naphthalen-1-yl]propan-2-one
CID 69366475
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid
CID 174843246
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxopropyl)naphthalene-1-carboxylic acid?
The IUPAC name of 5-(2-oxopropyl)naphthalene-1-carboxylic acid (CID 174847527) is 5-(2-oxopropyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(2-oxopropyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 5-(2-oxopropyl)naphthalene-1-carboxylic acid is CC(=O)Cc1cccc2c(C(=O)O)cccc12.
What is the InChIKey of 5-(2-oxopropyl)naphthalene-1-carboxylic acid?
The InChIKey is TVJTZDFJXOJKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-9(15)8-10-4-2-6-12-11(10)5-3-7-13(12)14(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 5-(2-oxopropyl)naphthalene-1-carboxylic acid?
5-(2-oxopropyl)naphthalene-1-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxopropyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 174847527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).