bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate

C26H42O6 — CID 154328345

IUPACbis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate
SMILESC=CC(CC=CCCCCCCCC(=O)OCC1CO1)CCCCCC(=O)OCC1CO1
InChIInChI=1S/C26H42O6/c1-2-22(15-11-9-13-17-26(28)32-21-24-19-30-24)14-10-7-5-3-4-6-8-12-16-25(27)31-20-23-18-29-23/h2,7,10,22-24H,1,3-6,8-9,11-21H2
InChIKeyKITSPDQASCGWJQ-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.30
Rot. Bonds21

About bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate

bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate (PubChem CID 154328345) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate
PubChem CID154328345
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Namebis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate
SMILESC=CC(CC=CCCCCCCCC(=O)OCC1CO1)CCCCCC(=O)OCC1CO1
InChIInChI=1S/C26H42O6/c1-2-22(15-11-9-13-17-26(28)32-21-24-19-30-24)14-10-7-5-3-4-6-8-12-16-25(27)31-20-23-18-29-23/h2,7,10,22-24H,1,3-6,8-9,11-21H2
InChIKeyKITSPDQASCGWJQ-UHFFFAOYSA-N
XLogP5.30
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate
CID 126599656
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
oxiran-2-ylmethyl 12-aminododecanoate
CID 139945465
oxiran-2-ylmethyl 11-sulfanylundecanoate
CID 139945469
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
oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate
CID 54288567
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate?
The IUPAC name of bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate (CID 154328345) is bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate is C=CC(CC=CCCCCCCCC(=O)OCC1CO1)CCCCCC(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate?
The InChIKey is KITSPDQASCGWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-2-22(15-11-9-13-17-26(28)32-21-24-19-30-24)14-10-7-5-3-4-6-8-12-16-25(27)31-20-23-18-29-23/h2,7,10,22-24H,1,3-6,8-9,11-21H2.
What are the key properties of bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate?
bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate has a molecular weight of 450.62 g/mol, XLogP of 5.30, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate is sourced from PubChem (CID 154328345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).