oxolan-2-yl 2,2,4-trimethylhex-5-enoate

C13H22O3 — CID 89062130

IUPACoxolan-2-yl 2,2,4-trimethylhex-5-enoate
SMILESC=CC(C)CC(C)(C)C(=O)OC1CCCO1
InChIInChI=1S/C13H22O3/c1-5-10(2)9-13(3,4)12(14)16-11-7-6-8-15-11/h5,10-11H,1,6-9H2,2-4H3
InChIKeyFGVQMFFLKJPRGJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.90
Rot. Bonds5

About oxolan-2-yl 2,2,4-trimethylhex-5-enoate

oxolan-2-yl 2,2,4-trimethylhex-5-enoate (PubChem CID 89062130) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is oxolan-2-yl 2,2,4-trimethylhex-5-enoate.

Molecular Properties

Compound Nameoxolan-2-yl 2,2,4-trimethylhex-5-enoate
PubChem CID89062130
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameoxolan-2-yl 2,2,4-trimethylhex-5-enoate
SMILESC=CC(C)CC(C)(C)C(=O)OC1CCCO1
InChIInChI=1S/C13H22O3/c1-5-10(2)9-13(3,4)12(14)16-11-7-6-8-15-11/h5,10-11H,1,6-9H2,2-4H3
InChIKeyFGVQMFFLKJPRGJ-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 2,2,4-trimethylhex-5-enoate?
The IUPAC name of oxolan-2-yl 2,2,4-trimethylhex-5-enoate (CID 89062130) is oxolan-2-yl 2,2,4-trimethylhex-5-enoate.
What is the SMILES notation for oxolan-2-yl 2,2,4-trimethylhex-5-enoate?
The canonical SMILES for oxolan-2-yl 2,2,4-trimethylhex-5-enoate is C=CC(C)CC(C)(C)C(=O)OC1CCCO1.
What is the InChIKey of oxolan-2-yl 2,2,4-trimethylhex-5-enoate?
The InChIKey is FGVQMFFLKJPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-10(2)9-13(3,4)12(14)16-11-7-6-8-15-11/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of oxolan-2-yl 2,2,4-trimethylhex-5-enoate?
oxolan-2-yl 2,2,4-trimethylhex-5-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 2,2,4-trimethylhex-5-enoate is sourced from PubChem (CID 89062130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).