4-hexyl-5-methylcyclopentane-1,3-dione

C12H20O2 — CID 54288765

IUPAC4-hexyl-5-methylcyclopentane-1,3-dione
SMILESCCCCCCC1C(=O)CC(=O)C1C
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10-9(2)11(13)8-12(10)14/h9-10H,3-8H2,1-2H3
InChIKeyRWAIMFJTJHDFOF-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds5

About 4-hexyl-5-methylcyclopentane-1,3-dione

4-hexyl-5-methylcyclopentane-1,3-dione (PubChem CID 54288765) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-hexyl-5-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name4-hexyl-5-methylcyclopentane-1,3-dione
PubChem CID54288765
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-hexyl-5-methylcyclopentane-1,3-dione
SMILESCCCCCCC1C(=O)CC(=O)C1C
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10-9(2)11(13)8-12(10)14/h9-10H,3-8H2,1-2H3
InChIKeyRWAIMFJTJHDFOF-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-5-methylcyclopentane-1,3-dione?
The IUPAC name of 4-hexyl-5-methylcyclopentane-1,3-dione (CID 54288765) is 4-hexyl-5-methylcyclopentane-1,3-dione.
What is the SMILES notation for 4-hexyl-5-methylcyclopentane-1,3-dione?
The canonical SMILES for 4-hexyl-5-methylcyclopentane-1,3-dione is CCCCCCC1C(=O)CC(=O)C1C.
What is the InChIKey of 4-hexyl-5-methylcyclopentane-1,3-dione?
The InChIKey is RWAIMFJTJHDFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-7-10-9(2)11(13)8-12(10)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-hexyl-5-methylcyclopentane-1,3-dione?
4-hexyl-5-methylcyclopentane-1,3-dione has a molecular weight of 196.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-methylcyclopentane-1,3-dione is sourced from PubChem (CID 54288765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).