5-pentylcyclohexane-1,3-dione

C11H18O2 — CID 15618506

IUPAC5-pentylcyclohexane-1,3-dione
SMILESCCCCCC1CC(=O)CC(=O)C1
InChIInChI=1S/C11H18O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h9H,2-8H2,1H3
InChIKeyDBEXKDYDVZVANM-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.51
Rot. Bonds4

About 5-pentylcyclohexane-1,3-dione

5-pentylcyclohexane-1,3-dione (PubChem CID 15618506) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5-pentylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-pentylcyclohexane-1,3-dione
PubChem CID15618506
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5-pentylcyclohexane-1,3-dione
SMILESCCCCCC1CC(=O)CC(=O)C1
InChIInChI=1S/C11H18O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h9H,2-8H2,1H3
InChIKeyDBEXKDYDVZVANM-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentylcyclohexane-1,3-dione?
The IUPAC name of 5-pentylcyclohexane-1,3-dione (CID 15618506) is 5-pentylcyclohexane-1,3-dione.
What is the SMILES notation for 5-pentylcyclohexane-1,3-dione?
The canonical SMILES for 5-pentylcyclohexane-1,3-dione is CCCCCC1CC(=O)CC(=O)C1.
What is the InChIKey of 5-pentylcyclohexane-1,3-dione?
The InChIKey is DBEXKDYDVZVANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h9H,2-8H2,1H3.
What are the key properties of 5-pentylcyclohexane-1,3-dione?
5-pentylcyclohexane-1,3-dione has a molecular weight of 182.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylcyclohexane-1,3-dione is sourced from PubChem (CID 15618506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).