2-chrysen-6-yl-2-oxoacetic acid

C20H12O3 — CID 122213993

IUPAC2-chrysen-6-yl-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C20H12O3/c21-19(20(22)23)18-11-17-13-6-2-1-5-12(13)9-10-16(17)14-7-3-4-8-15(14)18/h1-11H,(H,22,23)
InChIKeyQJFXMASMSAGXND-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.41
Rot. Bonds2

About 2-chrysen-6-yl-2-oxoacetic acid

2-chrysen-6-yl-2-oxoacetic acid (PubChem CID 122213993) has the molecular formula C20H12O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-chrysen-6-yl-2-oxoacetic acid.

Molecular Properties

Compound Name2-chrysen-6-yl-2-oxoacetic acid
PubChem CID122213993
Molecular FormulaC20H12O3
Molecular Weight300.31 g/mol
Exact Mass300.08
IUPAC Name2-chrysen-6-yl-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C20H12O3/c21-19(20(22)23)18-11-17-13-6-2-1-5-12(13)9-10-16(17)14-7-3-4-8-15(14)18/h1-11H,(H,22,23)
InChIKeyQJFXMASMSAGXND-UHFFFAOYSA-N
XLogP4.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-phenanthren-1-ylacetic acid
CID 87124350
acetic acid;chrysene
CID 175201446
chrysene;iron
CID 157379031
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
N,N-dimethylchrysene-1-carboxamide
CID 140682617
3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
CID 141397623
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
ethene;picene
CID 175286520
chrysene-6,12-dicarbonyl chloride
CID 139611944
2-(4-hydroxynaphthalen-1-yl)-2-oxoacetic acid
CID 24973228
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-6-yl-2-oxoacetic acid?
The IUPAC name of 2-chrysen-6-yl-2-oxoacetic acid (CID 122213993) is 2-chrysen-6-yl-2-oxoacetic acid.
What is the SMILES notation for 2-chrysen-6-yl-2-oxoacetic acid?
The canonical SMILES for 2-chrysen-6-yl-2-oxoacetic acid is O=C(O)C(=O)c1cc2c3ccccc3ccc2c2ccccc12.
What is the InChIKey of 2-chrysen-6-yl-2-oxoacetic acid?
The InChIKey is QJFXMASMSAGXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O3/c21-19(20(22)23)18-11-17-13-6-2-1-5-12(13)9-10-16(17)14-7-3-4-8-15(14)18/h1-11H,(H,22,23).
What are the key properties of 2-chrysen-6-yl-2-oxoacetic acid?
2-chrysen-6-yl-2-oxoacetic acid has a molecular weight of 300.31 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-6-yl-2-oxoacetic acid is sourced from PubChem (CID 122213993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).