4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene

C32H42O2 — CID 160701277

IUPAC4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCCC1CC(=O)C(C)C1=O.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1C
InChIInChI=1S/C8H12O2.3C8H10/c1-3-6-4-7(9)5(2)8(6)10;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h5-6H,3-4H2,1-2H3;3*3-6H,1-2H3
InChIKeyRQQMYOKCOOZFPL-UHFFFAOYSA-N
MW458.69 g/mol
LogP8.10
Rot. Bonds1

About 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene

4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 160701277) has the molecular formula C32H42O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene
PubChem CID160701277
Molecular FormulaC32H42O2
Molecular Weight458.69 g/mol
Exact Mass458.32
IUPAC Name4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCCC1CC(=O)C(C)C1=O.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1C
InChIInChI=1S/C8H12O2.3C8H10/c1-3-6-4-7(9)5(2)8(6)10;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h5-6H,3-4H2,1-2H3;3*3-6H,1-2H3
InChIKeyRQQMYOKCOOZFPL-UHFFFAOYSA-N
XLogP8.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene?
The IUPAC name of 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene (CID 160701277) is 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene?
The canonical SMILES for 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene is CCC1CC(=O)C(C)C1=O.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1C.
What is the InChIKey of 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene?
The InChIKey is RQQMYOKCOOZFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.3C8H10/c1-3-6-4-7(9)5(2)8(6)10;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h5-6H,3-4H2,1-2H3;3*3-6H,1-2H3.
What are the key properties of 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene?
4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 458.69 g/mol, XLogP of 8.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methylcyclopentane-1,3-dione;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 160701277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).