2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one

C10H14Cl2O2 — CID 134895605

IUPAC2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one
SMILESCCCCCC1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C10H14Cl2O2/c1-2-3-4-5-10(14)6-7(13)8(11)9(10)12/h14H,2-6H2,1H3
InChIKeyLVCSYJYDQCZYQU-UHFFFAOYSA-N
MW237.13 g/mol
LogP2.96
Rot. Bonds4

About 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one

2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one (PubChem CID 134895605) has the molecular formula C10H14Cl2O2 and a molecular weight of 237.13 g/mol. Its IUPAC name is 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one
PubChem CID134895605
Molecular FormulaC10H14Cl2O2
Molecular Weight237.13 g/mol
Exact Mass236.04
IUPAC Name2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one
SMILESCCCCCC1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C10H14Cl2O2/c1-2-3-4-5-10(14)6-7(13)8(11)9(10)12/h14H,2-6H2,1H3
InChIKeyLVCSYJYDQCZYQU-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one?
The IUPAC name of 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one (CID 134895605) is 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one.
What is the SMILES notation for 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one?
The canonical SMILES for 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one is CCCCCC1(O)CC(=O)C(Cl)=C1Cl.
What is the InChIKey of 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one?
The InChIKey is LVCSYJYDQCZYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2O2/c1-2-3-4-5-10(14)6-7(13)8(11)9(10)12/h14H,2-6H2,1H3.
What are the key properties of 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one?
2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one has a molecular weight of 237.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-hydroxy-4-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 134895605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).