3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one

C11H18O3 — CID 23344507

IUPAC3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1CCCCCCO
InChIInChI=1S/C11H18O3/c12-8-4-2-1-3-5-9-10(13)6-7-11(9)14/h12-13H,1-8H2
InChIKeyJHLRRYPLPFTQRQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.10
Rot. Bonds6

About 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one

3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one (PubChem CID 23344507) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one
PubChem CID23344507
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1CCCCCCO
InChIInChI=1S/C11H18O3/c12-8-4-2-1-3-5-9-10(13)6-7-11(9)14/h12-13H,1-8H2
InChIKeyJHLRRYPLPFTQRQ-UHFFFAOYSA-N
XLogP2.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one (CID 23344507) is 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one is O=C1CCC(O)=C1CCCCCCO.
What is the InChIKey of 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one?
The InChIKey is JHLRRYPLPFTQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c12-8-4-2-1-3-5-9-10(13)6-7-11(9)14/h12-13H,1-8H2.
What are the key properties of 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one?
3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one is sourced from PubChem (CID 23344507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).