1-O-hexadecyl 2-O-prop-2-enyl oxalate

C21H38O4 — CID 6420236

IUPAC1-O-hexadecyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21(23)20(22)24-18-4-2/h4H,2-3,5-19H2,1H3
InChIKeyCMTRXAQIIFRTCO-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds17

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

1-O-hexadecyl 2-O-prop-2-enyl oxalate (PubChem CID 6420236) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-hexadecyl 2-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name1-O-hexadecyl 2-O-prop-2-enyl oxalate
PubChem CID6420236
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-hexadecyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21(23)20(22)24-18-4-2/h4H,2-3,5-19H2,1H3
InChIKeyCMTRXAQIIFRTCO-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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-hexadecyl 2-O-prop-2-enyl oxalate?
The IUPAC name of 1-O-hexadecyl 2-O-prop-2-enyl oxalate (CID 6420236) is 1-O-hexadecyl 2-O-prop-2-enyl oxalate.
What is the SMILES notation for 1-O-hexadecyl 2-O-prop-2-enyl oxalate?
The canonical SMILES for 1-O-hexadecyl 2-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-hexadecyl 2-O-prop-2-enyl oxalate?
The InChIKey is CMTRXAQIIFRTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21(23)20(22)24-18-4-2/h4H,2-3,5-19H2,1H3.
What are the key properties of 1-O-hexadecyl 2-O-prop-2-enyl oxalate?
1-O-hexadecyl 2-O-prop-2-enyl oxalate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 2-O-prop-2-enyl oxalate is sourced from PubChem (CID 6420236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).