1-ethyl-1H-chrysene-2,4-dione

C20H16O2 — CID 174531865

IUPAC1-ethyl-1H-chrysene-2,4-dione
SMILESCCC1C(=O)CC(=O)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C20H16O2/c1-2-13-16-10-9-15-14-6-4-3-5-12(14)7-8-17(15)20(16)19(22)11-18(13)21/h3-10,13H,2,11H2,1H3
InChIKeyRNPXEXVVXHSIOA-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.64
Rot. Bonds1

About 1-ethyl-1H-chrysene-2,4-dione

1-ethyl-1H-chrysene-2,4-dione (PubChem CID 174531865) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-ethyl-1H-chrysene-2,4-dione.

Molecular Properties

Compound Name1-ethyl-1H-chrysene-2,4-dione
PubChem CID174531865
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name1-ethyl-1H-chrysene-2,4-dione
SMILESCCC1C(=O)CC(=O)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C20H16O2/c1-2-13-16-10-9-15-14-6-4-3-5-12(14)7-8-17(15)20(16)19(22)11-18(13)21/h3-10,13H,2,11H2,1H3
InChIKeyRNPXEXVVXHSIOA-UHFFFAOYSA-N
XLogP4.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione
CID 174818259
(3R)-3-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 163151559
1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
CID 174733115
(3S)-3-methoxy-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 139122410
butane;chrysene;ethane
CID 143984277
pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
CID 174715167
chrysene;iron
CID 157379031
6a,7,8,9,10,10a-hexahydro-6H-chrysen-5-one
CID 91491967
3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione
CID 175241901
ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
CID 142005212
ethene;picene
CID 175286520
acetic acid;chrysene
CID 175201446

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1H-chrysene-2,4-dione?
The IUPAC name of 1-ethyl-1H-chrysene-2,4-dione (CID 174531865) is 1-ethyl-1H-chrysene-2,4-dione.
What is the SMILES notation for 1-ethyl-1H-chrysene-2,4-dione?
The canonical SMILES for 1-ethyl-1H-chrysene-2,4-dione is CCC1C(=O)CC(=O)c2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-ethyl-1H-chrysene-2,4-dione?
The InChIKey is RNPXEXVVXHSIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c1-2-13-16-10-9-15-14-6-4-3-5-12(14)7-8-17(15)20(16)19(22)11-18(13)21/h3-10,13H,2,11H2,1H3.
What are the key properties of 1-ethyl-1H-chrysene-2,4-dione?
1-ethyl-1H-chrysene-2,4-dione has a molecular weight of 288.35 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1H-chrysene-2,4-dione is sourced from PubChem (CID 174531865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).