1-O-dodecyl 2-O-prop-2-enyl oxalate

C17H30O4 — CID 6420233

IUPAC1-O-dodecyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C17H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-17(19)16(18)20-14-4-2/h4H,2-3,5-15H2,1H3
InChIKeyAPQUCTNZGJQJQG-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.18
Rot. Bonds13

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

1-O-dodecyl 2-O-prop-2-enyl oxalate (PubChem CID 6420233) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-dodecyl 2-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name1-O-dodecyl 2-O-prop-2-enyl oxalate
PubChem CID6420233
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-dodecyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C17H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-17(19)16(18)20-14-4-2/h4H,2-3,5-15H2,1H3
InChIKeyAPQUCTNZGJQJQG-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.18
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 6420237
CID 6420237
CID 6420231
CID 6420231
CID 45182
CID 45182
CID 6420236
CID 6420236
CID 6420235
CID 6420235
CID 526760
CID 526760
CID 6420246
CID 6420246
CID 6420247
CID 6420247
CID 6420315
CID 6420315
CID 6420318
CID 6420318
CID 11288647
CID 11288647
CID 71393568
CID 71393568

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 2-O-prop-2-enyl oxalate?
The IUPAC name of 1-O-dodecyl 2-O-prop-2-enyl oxalate (CID 6420233) is 1-O-dodecyl 2-O-prop-2-enyl oxalate.
What is the SMILES notation for 1-O-dodecyl 2-O-prop-2-enyl oxalate?
The canonical SMILES for 1-O-dodecyl 2-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 2-O-prop-2-enyl oxalate?
The InChIKey is APQUCTNZGJQJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-17(19)16(18)20-14-4-2/h4H,2-3,5-15H2,1H3.
What are the key properties of 1-O-dodecyl 2-O-prop-2-enyl oxalate?
1-O-dodecyl 2-O-prop-2-enyl oxalate has a molecular weight of 298.42 g/mol, XLogP of 4.18, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 2-O-prop-2-enyl oxalate is sourced from PubChem (CID 6420233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).