5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one

C10H16O2 — CID 14968963

IUPAC5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)C(CCCCO)C1
InChIInChI=1S/C10H16O2/c1-8-6-9(10(12)7-8)4-2-3-5-11/h7,9,11H,2-6H2,1H3
InChIKeyJEECMWBWIDITBH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds4

About 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one

5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one (PubChem CID 14968963) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one
PubChem CID14968963
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)C(CCCCO)C1
InChIInChI=1S/C10H16O2/c1-8-6-9(10(12)7-8)4-2-3-5-11/h7,9,11H,2-6H2,1H3
InChIKeyJEECMWBWIDITBH-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
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-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one?
The IUPAC name of 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one (CID 14968963) is 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one is CC1=CC(=O)C(CCCCO)C1.
What is the InChIKey of 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one?
The InChIKey is JEECMWBWIDITBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8-6-9(10(12)7-8)4-2-3-5-11/h7,9,11H,2-6H2,1H3.
What are the key properties of 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one?
5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutyl)-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 14968963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).