1-O-octyl 2-O-prop-2-enyl oxalate

C13H22O4 — CID 6420247

IUPAC1-O-octyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4H,2-3,5-11H2,1H3
InChIKeyAKTXZSQBASLVEG-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds9

About 1-O-octyl 2-O-prop-2-enyl oxalate

1-O-octyl 2-O-prop-2-enyl oxalate (PubChem CID 6420247) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-octyl 2-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name1-O-octyl 2-O-prop-2-enyl oxalate
PubChem CID6420247
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-octyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4H,2-3,5-11H2,1H3
InChIKeyAKTXZSQBASLVEG-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 2-O-prop-2-enyl oxalate?
The IUPAC name of 1-O-octyl 2-O-prop-2-enyl oxalate (CID 6420247) is 1-O-octyl 2-O-prop-2-enyl oxalate.
What is the SMILES notation for 1-O-octyl 2-O-prop-2-enyl oxalate?
The canonical SMILES for 1-O-octyl 2-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 2-O-prop-2-enyl oxalate?
The InChIKey is AKTXZSQBASLVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4H,2-3,5-11H2,1H3.
What are the key properties of 1-O-octyl 2-O-prop-2-enyl oxalate?
1-O-octyl 2-O-prop-2-enyl oxalate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 2-O-prop-2-enyl oxalate is sourced from PubChem (CID 6420247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).