methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate

C21H38O3 — CID 90979814

IUPACmethyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate
SMILESCCC1(CCCCCCCCCCCCCC=CC(=O)OC)CO1
InChIInChI=1S/C21H38O3/c1-3-21(19-24-21)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)23-2/h15,17H,3-14,16,18-19H2,1-2H3
InChIKeyFLXQJWLPYVENNK-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.97
Rot. Bonds16

About methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate

methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate (PubChem CID 90979814) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate.

Molecular Properties

Compound Namemethyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate
PubChem CID90979814
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namemethyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate
SMILESCCC1(CCCCCCCCCCCCCC=CC(=O)OC)CO1
InChIInChI=1S/C21H38O3/c1-3-21(19-24-21)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)23-2/h15,17H,3-14,16,18-19H2,1-2H3
InChIKeyFLXQJWLPYVENNK-UHFFFAOYSA-N
XLogP5.97
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl (E)-hept-2-enoate
CID 5368087
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl 8-oxonon-2-enoate
CID 587965
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
dimethyl undec-2-enedioate
CID 71341268
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate
CID 23254615
methyl (2E,7E,9E,11E)-tetradeca-2,7,9,11-tetraenoate
CID 24805993

Frequently Asked Questions

What is the IUPAC name of methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate?
The IUPAC name of methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate (CID 90979814) is methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate.
What is the SMILES notation for methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate?
The canonical SMILES for methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate is CCC1(CCCCCCCCCCCCCC=CC(=O)OC)CO1.
What is the InChIKey of methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate?
The InChIKey is FLXQJWLPYVENNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-21(19-24-21)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)23-2/h15,17H,3-14,16,18-19H2,1-2H3.
What are the key properties of methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate?
methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate has a molecular weight of 338.53 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate is sourced from PubChem (CID 90979814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).