5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane

C36H52O3 — CID 160572881

IUPAC5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(-c3ccc(CC(C)C)cc3)c2C1)C(CC)C(=O)CC(C)=O
InChIInChI=1S/C33H44O3.C3H8/c1-7-9-27(28(8-2)31(35)17-23(6)34)18-25-19-30-29(15-10-22(5)33(30)32(36)20-25)26-13-11-24(12-14-26)16-21(3)4;1-3-2/h10-15,21,25,27-28H,7-9,16-20H2,1-6H3;3H2,1-2H3
InChIKeyRATUAJNMUMIRBS-UHFFFAOYSA-N
MW532.81 g/mol
LogP9.40
Rot. Bonds12

About 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane

5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane (PubChem CID 160572881) has the molecular formula C36H52O3 and a molecular weight of 532.81 g/mol. Its IUPAC name is 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane.

Molecular Properties

Compound Name5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
PubChem CID160572881
Molecular FormulaC36H52O3
Molecular Weight532.81 g/mol
Exact Mass532.39
IUPAC Name5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(-c3ccc(CC(C)C)cc3)c2C1)C(CC)C(=O)CC(C)=O
InChIInChI=1S/C33H44O3.C3H8/c1-7-9-27(28(8-2)31(35)17-23(6)34)18-25-19-30-29(15-10-22(5)33(30)32(36)20-25)26-13-11-24(12-14-26)16-21(3)4;1-3-2/h10-15,21,25,27-28H,7-9,16-20H2,1-6H3;3H2,1-2H3
InChIKeyRATUAJNMUMIRBS-UHFFFAOYSA-N
XLogP9.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The IUPAC name of 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane (CID 160572881) is 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane.
What is the SMILES notation for 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The canonical SMILES for 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane is CCC.CCCC(CC1CC(=O)c2c(C)ccc(-c3ccc(CC(C)C)cc3)c2C1)C(CC)C(=O)CC(C)=O.
What is the InChIKey of 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The InChIKey is RATUAJNMUMIRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3.C3H8/c1-7-9-27(28(8-2)31(35)17-23(6)34)18-25-19-30-29(15-10-22(5)33(30)32(36)20-25)26-13-11-24(12-14-26)16-21(3)4;1-3-2/h10-15,21,25,27-28H,7-9,16-20H2,1-6H3;3H2,1-2H3.
What are the key properties of 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane has a molecular weight of 532.81 g/mol, XLogP of 9.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[[5-methyl-8-[4-(2-methylpropyl)phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane is sourced from PubChem (CID 160572881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).