3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one

C11H17ClO2 — CID 15372164

IUPAC3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCCCC1(O)CC(=O)C=C1Cl
InChIInChI=1S/C11H17ClO2/c1-2-3-4-5-6-11(14)8-9(13)7-10(11)12/h7,14H,2-6,8H2,1H3
InChIKeyWEVLSDBOGKKRQG-UHFFFAOYSA-N
MW216.71 g/mol
LogP2.78
Rot. Bonds5

About 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one

3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one (PubChem CID 15372164) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one
PubChem CID15372164
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCCCC1(O)CC(=O)C=C1Cl
InChIInChI=1S/C11H17ClO2/c1-2-3-4-5-6-11(14)8-9(13)7-10(11)12/h7,14H,2-6,8H2,1H3
InChIKeyWEVLSDBOGKKRQG-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.78
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-hexyl-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one (CID 15372164) is 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one is CCCCCCC1(O)CC(=O)C=C1Cl.
What is the InChIKey of 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one?
The InChIKey is WEVLSDBOGKKRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-2-3-4-5-6-11(14)8-9(13)7-10(11)12/h7,14H,2-6,8H2,1H3.
What are the key properties of 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one?
3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one has a molecular weight of 216.71 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hexyl-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 15372164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).