oxolan-2-ylmethyl hexanoate

C11H20O3 — CID 551247

IUPACoxolan-2-ylmethyl hexanoate
SMILESCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C11H20O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h10H,2-9H2,1H3
InChIKeyMPPBOQJASAOROU-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds6

About oxolan-2-ylmethyl hexanoate

oxolan-2-ylmethyl hexanoate (PubChem CID 551247) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is oxolan-2-ylmethyl hexanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl hexanoate
PubChem CID551247
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameoxolan-2-ylmethyl hexanoate
SMILESCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C11H20O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h10H,2-9H2,1H3
InChIKeyMPPBOQJASAOROU-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
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 oxolan-2-ylmethyl hexanoate?
The IUPAC name of oxolan-2-ylmethyl hexanoate (CID 551247) is oxolan-2-ylmethyl hexanoate.
What is the SMILES notation for oxolan-2-ylmethyl hexanoate?
The canonical SMILES for oxolan-2-ylmethyl hexanoate is CCCCCC(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl hexanoate?
The InChIKey is MPPBOQJASAOROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h10H,2-9H2,1H3.
What are the key properties of oxolan-2-ylmethyl hexanoate?
oxolan-2-ylmethyl hexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl hexanoate is sourced from PubChem (CID 551247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).