oxiran-2-ylmethyl (E)-non-6-enoate

C12H20O3 — CID 102240268

IUPACoxiran-2-ylmethyl (E)-non-6-enoate
SMILESCC/C=C/CCCCC(=O)OCC1CO1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-12(13)15-10-11-9-14-11/h3-4,11H,2,5-10H2,1H3/b4-3+
InChIKeyIMUBJXORCREOTD-ONEGZZNKSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds8

About oxiran-2-ylmethyl (E)-non-6-enoate

oxiran-2-ylmethyl (E)-non-6-enoate (PubChem CID 102240268) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is oxiran-2-ylmethyl (E)-non-6-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (E)-non-6-enoate
PubChem CID102240268
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameoxiran-2-ylmethyl (E)-non-6-enoate
SMILESCC/C=C/CCCCC(=O)OCC1CO1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-12(13)15-10-11-9-14-11/h3-4,11H,2,5-10H2,1H3/b4-3+
InChIKeyIMUBJXORCREOTD-ONEGZZNKSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
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

oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
CID 174667937
bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate
CID 154328345
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
oxiran-2-ylmethyl 12-aminododecanoate
CID 139945465
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
oxiran-2-ylmethyl 11-sulfanylundecanoate
CID 139945469
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (E)-non-6-enoate?
The IUPAC name of oxiran-2-ylmethyl (E)-non-6-enoate (CID 102240268) is oxiran-2-ylmethyl (E)-non-6-enoate.
What is the SMILES notation for oxiran-2-ylmethyl (E)-non-6-enoate?
The canonical SMILES for oxiran-2-ylmethyl (E)-non-6-enoate is CC/C=C/CCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (E)-non-6-enoate?
The InChIKey is IMUBJXORCREOTD-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-12(13)15-10-11-9-14-11/h3-4,11H,2,5-10H2,1H3/b4-3+.
What are the key properties of oxiran-2-ylmethyl (E)-non-6-enoate?
oxiran-2-ylmethyl (E)-non-6-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (E)-non-6-enoate is sourced from PubChem (CID 102240268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).