5-hexyl-3-(hydroxymethyl)oxolan-2-one

C11H20O3 — CID 66822220

IUPAC5-hexyl-3-(hydroxymethyl)oxolan-2-one
SMILESCCCCCCC1CC(CO)C(=O)O1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-6-10-7-9(8-12)11(13)14-10/h9-10,12H,2-8H2,1H3
InChIKeyRVYXJAIIRNXDQB-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.88
Rot. Bonds6

About 5-hexyl-3-(hydroxymethyl)oxolan-2-one

5-hexyl-3-(hydroxymethyl)oxolan-2-one (PubChem CID 66822220) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-hexyl-3-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name5-hexyl-3-(hydroxymethyl)oxolan-2-one
PubChem CID66822220
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name5-hexyl-3-(hydroxymethyl)oxolan-2-one
SMILESCCCCCCC1CC(CO)C(=O)O1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-6-10-7-9(8-12)11(13)14-10/h9-10,12H,2-8H2,1H3
InChIKeyRVYXJAIIRNXDQB-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 5-hexyl-3-(hydroxymethyl)oxolan-2-one?
The IUPAC name of 5-hexyl-3-(hydroxymethyl)oxolan-2-one (CID 66822220) is 5-hexyl-3-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for 5-hexyl-3-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for 5-hexyl-3-(hydroxymethyl)oxolan-2-one is CCCCCCC1CC(CO)C(=O)O1.
What is the InChIKey of 5-hexyl-3-(hydroxymethyl)oxolan-2-one?
The InChIKey is RVYXJAIIRNXDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-3-4-5-6-10-7-9(8-12)11(13)14-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 5-hexyl-3-(hydroxymethyl)oxolan-2-one?
5-hexyl-3-(hydroxymethyl)oxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 66822220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).