4-hexylcyclopentane-1,3-dione

C11H18O2 — CID 14391671

IUPAC4-hexylcyclopentane-1,3-dione
SMILESCCCCCCC1CC(=O)CC1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3
InChIKeyXVMHOOYMJFUEQW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.51
Rot. Bonds5

About 4-hexylcyclopentane-1,3-dione

4-hexylcyclopentane-1,3-dione (PubChem CID 14391671) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-hexylcyclopentane-1,3-dione.

Molecular Properties

Compound Name4-hexylcyclopentane-1,3-dione
PubChem CID14391671
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-hexylcyclopentane-1,3-dione
SMILESCCCCCCC1CC(=O)CC1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3
InChIKeyXVMHOOYMJFUEQW-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.51
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'}

Analyze 4-hexylcyclopentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hexylcyclopentane-1,3-dione?
The IUPAC name of 4-hexylcyclopentane-1,3-dione (CID 14391671) is 4-hexylcyclopentane-1,3-dione.
What is the SMILES notation for 4-hexylcyclopentane-1,3-dione?
The canonical SMILES for 4-hexylcyclopentane-1,3-dione is CCCCCCC1CC(=O)CC1=O.
What is the InChIKey of 4-hexylcyclopentane-1,3-dione?
The InChIKey is XVMHOOYMJFUEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3.
What are the key properties of 4-hexylcyclopentane-1,3-dione?
4-hexylcyclopentane-1,3-dione has a molecular weight of 182.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylcyclopentane-1,3-dione is sourced from PubChem (CID 14391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).