4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one

C13H22O2 — CID 70515417

IUPAC4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one
SMILESCCCCC1C=CC(=O)C1CCCCO
InChIInChI=1S/C13H22O2/c1-2-3-6-11-8-9-13(15)12(11)7-4-5-10-14/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeySLFNCQWMPWZCFN-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds7

About 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one

4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one (PubChem CID 70515417) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one
PubChem CID70515417
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one
SMILESCCCCC1C=CC(=O)C1CCCCO
InChIInChI=1S/C13H22O2/c1-2-3-6-11-8-9-13(15)12(11)7-4-5-10-14/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeySLFNCQWMPWZCFN-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
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 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one?
The IUPAC name of 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one (CID 70515417) is 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one is CCCCC1C=CC(=O)C1CCCCO.
What is the InChIKey of 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one?
The InChIKey is SLFNCQWMPWZCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-6-11-8-9-13(15)12(11)7-4-5-10-14/h8-9,11-12,14H,2-7,10H2,1H3.
What are the key properties of 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one?
4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 70515417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).