2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one

C13H18O3 — CID 57065847

IUPAC2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one
SMILESO=C(CO)CCCCC=CC1=CCCC1=O
InChIInChI=1S/C13H18O3/c14-10-12(15)8-4-2-1-3-6-11-7-5-9-13(11)16/h3,6-7,14H,1-2,4-5,8-10H2
InChIKeyBPWVNPVRWYHJHG-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.95
Rot. Bonds7

About 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one

2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one (PubChem CID 57065847) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one
PubChem CID57065847
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one
SMILESO=C(CO)CCCCC=CC1=CCCC1=O
InChIInChI=1S/C13H18O3/c14-10-12(15)8-4-2-1-3-6-11-7-5-9-13(11)16/h3,6-7,14H,1-2,4-5,8-10H2
InChIKeyBPWVNPVRWYHJHG-UHFFFAOYSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one (CID 57065847) is 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one is O=C(CO)CCCCC=CC1=CCCC1=O.
What is the InChIKey of 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one?
The InChIKey is BPWVNPVRWYHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-10-12(15)8-4-2-1-3-6-11-7-5-9-13(11)16/h3,6-7,14H,1-2,4-5,8-10H2.
What are the key properties of 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one?
2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one has a molecular weight of 222.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-7-oxooct-1-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 57065847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).