ethyl 2-prop-2-enylhexadecanoate

C21H40O2 — CID 14785825

IUPACethyl 2-prop-2-enylhexadecanoate
SMILESC=CCC(CCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C21H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-20(18-5-2)21(22)23-6-3/h5,20H,2,4,6-19H2,1,3H3
InChIKeyRJYHAXWSEPSUDL-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds17

About ethyl 2-prop-2-enylhexadecanoate

ethyl 2-prop-2-enylhexadecanoate (PubChem CID 14785825) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is ethyl 2-prop-2-enylhexadecanoate.

Molecular Properties

Compound Nameethyl 2-prop-2-enylhexadecanoate
PubChem CID14785825
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Nameethyl 2-prop-2-enylhexadecanoate
SMILESC=CCC(CCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C21H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-20(18-5-2)21(22)23-6-3/h5,20H,2,4,6-19H2,1,3H3
InChIKeyRJYHAXWSEPSUDL-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enylhexadecanoate?
The IUPAC name of ethyl 2-prop-2-enylhexadecanoate (CID 14785825) is ethyl 2-prop-2-enylhexadecanoate.
What is the SMILES notation for ethyl 2-prop-2-enylhexadecanoate?
The canonical SMILES for ethyl 2-prop-2-enylhexadecanoate is C=CCC(CCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enylhexadecanoate?
The InChIKey is RJYHAXWSEPSUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-20(18-5-2)21(22)23-6-3/h5,20H,2,4,6-19H2,1,3H3.
What are the key properties of ethyl 2-prop-2-enylhexadecanoate?
ethyl 2-prop-2-enylhexadecanoate has a molecular weight of 324.55 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enylhexadecanoate is sourced from PubChem (CID 14785825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).