4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one

C15H24O5 — CID 57110913

IUPAC4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one
SMILESO=C1CC(O)C=C1CCCCCCC1(CO)OCCO1
InChIInChI=1S/C15H24O5/c16-11-15(19-7-8-20-15)6-4-2-1-3-5-12-9-13(17)10-14(12)18/h9,13,16-17H,1-8,10-11H2
InChIKeyCNTUOIAWMQGNAT-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.32
Rot. Bonds8

About 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one

4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one (PubChem CID 57110913) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one
PubChem CID57110913
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one
SMILESO=C1CC(O)C=C1CCCCCCC1(CO)OCCO1
InChIInChI=1S/C15H24O5/c16-11-15(19-7-8-20-15)6-4-2-1-3-5-12-9-13(17)10-14(12)18/h9,13,16-17H,1-8,10-11H2
InChIKeyCNTUOIAWMQGNAT-UHFFFAOYSA-N
XLogP1.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one (CID 57110913) is 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one is O=C1CC(O)C=C1CCCCCCC1(CO)OCCO1.
What is the InChIKey of 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one?
The InChIKey is CNTUOIAWMQGNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c16-11-15(19-7-8-20-15)6-4-2-1-3-5-12-9-13(17)10-14(12)18/h9,13,16-17H,1-8,10-11H2.
What are the key properties of 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one?
4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one has a molecular weight of 284.35 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hexyl]cyclopent-2-en-1-one is sourced from PubChem (CID 57110913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).