prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate

C21H36O4 — CID 140574435

IUPACprop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate
SMILESC=CCOCOC(=O)C(=C)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20(22)19(3)21(23)25-18-24-17-5-2/h5H,2-4,6-18H2,1H3
InChIKeyURTOFHKCGBVDPM-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.52
Rot. Bonds18

About prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate

prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate (PubChem CID 140574435) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate.

Molecular Properties

Compound Nameprop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate
PubChem CID140574435
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Nameprop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate
SMILESC=CCOCOC(=O)C(=C)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20(22)19(3)21(23)25-18-24-17-5-2/h5H,2-4,6-18H2,1H3
InChIKeyURTOFHKCGBVDPM-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate?
The IUPAC name of prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate (CID 140574435) is prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate.
What is the SMILES notation for prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate?
The canonical SMILES for prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate is C=CCOCOC(=O)C(=C)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate?
The InChIKey is URTOFHKCGBVDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20(22)19(3)21(23)25-18-24-17-5-2/h5H,2-4,6-18H2,1H3.
What are the key properties of prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate?
prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate has a molecular weight of 352.52 g/mol, XLogP of 5.52, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate is sourced from PubChem (CID 140574435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).