oxiran-2-ylmethyl (Z)-tetradec-9-enoate

C17H30O3 — CID 171784698

IUPACoxiran-2-ylmethyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)20-15-16-14-19-16/h5-6,16H,2-4,7-15H2,1H3/b6-5-
InChIKeyNLYAPZDTLDTAQV-WAYWQWQTSA-N
MW282.42 g/mol
LogP4.41
Rot. Bonds13

About oxiran-2-ylmethyl (Z)-tetradec-9-enoate

oxiran-2-ylmethyl (Z)-tetradec-9-enoate (PubChem CID 171784698) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is oxiran-2-ylmethyl (Z)-tetradec-9-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (Z)-tetradec-9-enoate
PubChem CID171784698
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameoxiran-2-ylmethyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)20-15-16-14-19-16/h5-6,16H,2-4,7-15H2,1H3/b6-5-
InChIKeyNLYAPZDTLDTAQV-WAYWQWQTSA-N
XLogP4.41
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
CID 174667937
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
CID 170846327
bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate
CID 154328345
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
oxolan-3-ylmethyl (Z)-octadec-9-enoate
CID 21160037
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (Z)-tetradec-9-enoate?
The IUPAC name of oxiran-2-ylmethyl (Z)-tetradec-9-enoate (CID 171784698) is oxiran-2-ylmethyl (Z)-tetradec-9-enoate.
What is the SMILES notation for oxiran-2-ylmethyl (Z)-tetradec-9-enoate?
The canonical SMILES for oxiran-2-ylmethyl (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (Z)-tetradec-9-enoate?
The InChIKey is NLYAPZDTLDTAQV-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)20-15-16-14-19-16/h5-6,16H,2-4,7-15H2,1H3/b6-5-.
What are the key properties of oxiran-2-ylmethyl (Z)-tetradec-9-enoate?
oxiran-2-ylmethyl (Z)-tetradec-9-enoate has a molecular weight of 282.42 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (Z)-tetradec-9-enoate is sourced from PubChem (CID 171784698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).