1-O-hexyl 2-O-prop-2-enyl oxalate

C11H18O4 — CID 6420318

IUPAC1-O-hexyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCC
InChIInChI=1S/C11H18O4/c1-3-5-6-7-9-15-11(13)10(12)14-8-4-2/h4H,2-3,5-9H2,1H3
InChIKeyBNYQYIHNJCVJLS-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds7

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

1-O-hexyl 2-O-prop-2-enyl oxalate (PubChem CID 6420318) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-O-hexyl 2-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name1-O-hexyl 2-O-prop-2-enyl oxalate
PubChem CID6420318
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-O-hexyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCC
InChIInChI=1S/C11H18O4/c1-3-5-6-7-9-15-11(13)10(12)14-8-4-2/h4H,2-3,5-9H2,1H3
InChIKeyBNYQYIHNJCVJLS-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
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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Related Compounds

CID 111727
CID 111727
CID 6420237
CID 6420237
CID 6420231
CID 6420231
CID 6420236
CID 6420236
CID 6420235
CID 6420235
CID 6420233
CID 6420233
CID 6450439
CID 6450439
CID 526760
CID 526760
CID 6420246
CID 6420246
CID 6420247
CID 6420247
CID 6420315
CID 6420315
CID 3085871
CID 3085871

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-prop-2-enyl oxalate?
The IUPAC name of 1-O-hexyl 2-O-prop-2-enyl oxalate (CID 6420318) is 1-O-hexyl 2-O-prop-2-enyl oxalate.
What is the SMILES notation for 1-O-hexyl 2-O-prop-2-enyl oxalate?
The canonical SMILES for 1-O-hexyl 2-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 2-O-prop-2-enyl oxalate?
The InChIKey is BNYQYIHNJCVJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-5-6-7-9-15-11(13)10(12)14-8-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of 1-O-hexyl 2-O-prop-2-enyl oxalate?
1-O-hexyl 2-O-prop-2-enyl oxalate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-prop-2-enyl oxalate is sourced from PubChem (CID 6420318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).