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

C13H22O4 — CID 71393568

IUPAC1-O-octyl 2-O-prop-1-enyl oxalate
SMILESCC=COC(=O)C(=O)OCCCCCCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4,10H,3,5-9,11H2,1-2H3
InChIKeySHKNOFQDNWWTJR-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.97
Rot. Bonds8

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

1-O-octyl 2-O-prop-1-enyl oxalate (PubChem CID 71393568) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-octyl 2-O-prop-1-enyl oxalate.

Molecular Properties

Compound Name1-O-octyl 2-O-prop-1-enyl oxalate
PubChem CID71393568
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-octyl 2-O-prop-1-enyl oxalate
SMILESCC=COC(=O)C(=O)OCCCCCCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4,10H,3,5-9,11H2,1-2H3
InChIKeySHKNOFQDNWWTJR-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 2-O-prop-1-enyl oxalate?
The IUPAC name of 1-O-octyl 2-O-prop-1-enyl oxalate (CID 71393568) is 1-O-octyl 2-O-prop-1-enyl oxalate.
What is the SMILES notation for 1-O-octyl 2-O-prop-1-enyl oxalate?
The canonical SMILES for 1-O-octyl 2-O-prop-1-enyl oxalate is CC=COC(=O)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 2-O-prop-1-enyl oxalate?
The InChIKey is SHKNOFQDNWWTJR-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/h4,10H,3,5-9,11H2,1-2H3.
What are the key properties of 1-O-octyl 2-O-prop-1-enyl oxalate?
1-O-octyl 2-O-prop-1-enyl oxalate has a molecular weight of 242.31 g/mol, XLogP of 2.97, 8 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-1-enyl oxalate is sourced from PubChem (CID 71393568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).