1-O-heptyl 2-O-prop-2-enyl oxalate

C12H20O4 — CID 6420246

IUPAC1-O-heptyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCC
InChIInChI=1S/C12H20O4/c1-3-5-6-7-8-10-16-12(14)11(13)15-9-4-2/h4H,2-3,5-10H2,1H3
InChIKeyFKPGLWVXNMAVFG-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds8

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

1-O-heptyl 2-O-prop-2-enyl oxalate (PubChem CID 6420246) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-heptyl 2-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name1-O-heptyl 2-O-prop-2-enyl oxalate
PubChem CID6420246
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-heptyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCC
InChIInChI=1S/C12H20O4/c1-3-5-6-7-8-10-16-12(14)11(13)15-9-4-2/h4H,2-3,5-10H2,1H3
InChIKeyFKPGLWVXNMAVFG-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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-heptyl 2-O-prop-2-enyl oxalate?
The IUPAC name of 1-O-heptyl 2-O-prop-2-enyl oxalate (CID 6420246) is 1-O-heptyl 2-O-prop-2-enyl oxalate.
What is the SMILES notation for 1-O-heptyl 2-O-prop-2-enyl oxalate?
The canonical SMILES for 1-O-heptyl 2-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 2-O-prop-2-enyl oxalate?
The InChIKey is FKPGLWVXNMAVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-6-7-8-10-16-12(14)11(13)15-9-4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of 1-O-heptyl 2-O-prop-2-enyl oxalate?
1-O-heptyl 2-O-prop-2-enyl oxalate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-prop-2-enyl oxalate is sourced from PubChem (CID 6420246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).