5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one

C12H20O2 — CID 13036790

IUPAC5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one
SMILESCCCCCCC1C(=O)C=CC1(C)O
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10-11(13)8-9-12(10,2)14/h8-10,14H,3-7H2,1-2H3
InChIKeyCHKGQHDUAIYQOY-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds5

About 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one

5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one (PubChem CID 13036790) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one
PubChem CID13036790
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one
SMILESCCCCCCC1C(=O)C=CC1(C)O
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10-11(13)8-9-12(10,2)14/h8-10,14H,3-7H2,1-2H3
InChIKeyCHKGQHDUAIYQOY-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one?
The IUPAC name of 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one (CID 13036790) is 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one?
The canonical SMILES for 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one is CCCCCCC1C(=O)C=CC1(C)O.
What is the InChIKey of 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one?
The InChIKey is CHKGQHDUAIYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-7-10-11(13)8-9-12(10,2)14/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one?
5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 13036790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).