3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one

C13H21ClO2 — CID 15480477

IUPAC3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one
SMILESCCCCCCCCC1=C(Cl)C(O)CC1=O
InChIInChI=1S/C13H21ClO2/c1-2-3-4-5-6-7-8-10-11(15)9-12(16)13(10)14/h12,16H,2-9H2,1H3
InChIKeyRSURGNPMCSTLKH-UHFFFAOYSA-N
MW244.76 g/mol
LogP3.56
Rot. Bonds7

About 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one

3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one (PubChem CID 15480477) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one
PubChem CID15480477
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one
SMILESCCCCCCCCC1=C(Cl)C(O)CC1=O
InChIInChI=1S/C13H21ClO2/c1-2-3-4-5-6-7-8-10-11(15)9-12(16)13(10)14/h12,16H,2-9H2,1H3
InChIKeyRSURGNPMCSTLKH-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.56
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 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one?
The IUPAC name of 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one (CID 15480477) is 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one.
What is the SMILES notation for 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one?
The canonical SMILES for 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one is CCCCCCCCC1=C(Cl)C(O)CC1=O.
What is the InChIKey of 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one?
The InChIKey is RSURGNPMCSTLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-2-3-4-5-6-7-8-10-11(15)9-12(16)13(10)14/h12,16H,2-9H2,1H3.
What are the key properties of 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one?
3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one has a molecular weight of 244.76 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-2-octylcyclopent-2-en-1-one is sourced from PubChem (CID 15480477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).