bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate

C26H44O6 — CID 126599656

IUPACbis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate
SMILESC=CC(CCCCCCCCCCC(=O)OCC1CO1)CCCCCC(=O)OCC1CO1
InChIInChI=1S/C26H44O6/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/h2,22-24H,1,3-21H2
InChIKeyOZWTUUUBFIKLIB-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.52
Rot. Bonds22

About bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate

bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate (PubChem CID 126599656) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate
PubChem CID126599656
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namebis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate
SMILESC=CC(CCCCCCCCCCC(=O)OCC1CO1)CCCCCC(=O)OCC1CO1
InChIInChI=1S/C26H44O6/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/h2,22-24H,1,3-21H2
InChIKeyOZWTUUUBFIKLIB-UHFFFAOYSA-N
XLogP5.52
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.52
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-ethenyloctadec-9-enedioate
CID 154328345
oxiran-2-ylmethyl 12-aminododecanoate
CID 139945465
oxiran-2-ylmethyl 11-sulfanylundecanoate
CID 139945469
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate
CID 88974314
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate
CID 118553579
oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate
CID 173416070
oxiran-2-ylmethyl 3-acetyloxypropanoate
CID 21339917
oxiran-2-ylmethyl 3-oxopent-4-enoate
CID 57267654
oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate
CID 54288567

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate?
The IUPAC name of bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate (CID 126599656) is bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate is C=CC(CCCCCCCCCCC(=O)OCC1CO1)CCCCCC(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate?
The InChIKey is OZWTUUUBFIKLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/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/h2,22-24H,1,3-21H2.
What are the key properties of bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate?
bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate has a molecular weight of 452.63 g/mol, XLogP of 5.52, 22 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-ethenyloctadecanedioate is sourced from PubChem (CID 126599656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).