oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate

C28H46O5 — CID 54288567

IUPACoxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate
SMILESC/C(=C/CC/C=C(\C)CCCCCCC(=O)CC1CO1)CCCCCCC(=O)OCC1CO1
InChIInChI=1S/C28H46O5/c1-23(13-7-3-5-9-17-25(29)19-26-20-31-26)15-11-12-16-24(2)14-8-4-6-10-18-28(30)33-22-27-21-32-27/h15-16,26-27H,3-14,17-22H2,1-2H3/b23-15+,24-16-
InChIKeyRVWVNIHNUXEHEE-LGBOEXNSSA-N
MW462.67 g/mol
LogP6.64
Rot. Bonds21

About oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate

oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate (PubChem CID 54288567) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate
PubChem CID54288567
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Nameoxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate
SMILESC/C(=C/CC/C=C(\C)CCCCCCC(=O)CC1CO1)CCCCCCC(=O)OCC1CO1
InChIInChI=1S/C28H46O5/c1-23(13-7-3-5-9-17-25(29)19-26-20-31-26)15-11-12-16-24(2)14-8-4-6-10-18-28(30)33-22-27-21-32-27/h15-16,26-27H,3-14,17-22H2,1-2H3/b23-15+,24-16-
InChIKeyRVWVNIHNUXEHEE-LGBOEXNSSA-N
XLogP6.64
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxiran-2-ylmethyl 5-methylhept-4-enoate
CID 54277576
oxiran-2-ylmethyl 11-sulfanylundecanoate
CID 139945469
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl 12-aminododecanoate
CID 139945465
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(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate
CID 126599656
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
bis(oxiran-2-ylmethyl) 7-ethenyloctadec-9-enedioate
CID 154328345
oxiran-2-ylmethyl 3-acetyloxypropanoate
CID 21339917
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
CID 174667937

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate?
The IUPAC name of oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate (CID 54288567) is oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate.
What is the SMILES notation for oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate?
The canonical SMILES for oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate is C/C(=C/CC/C=C(\C)CCCCCCC(=O)CC1CO1)CCCCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate?
The InChIKey is RVWVNIHNUXEHEE-LGBOEXNSSA-N. The full InChI is InChI=1S/C28H46O5/c1-23(13-7-3-5-9-17-25(29)19-26-20-31-26)15-11-12-16-24(2)14-8-4-6-10-18-28(30)33-22-27-21-32-27/h15-16,26-27H,3-14,17-22H2,1-2H3/b23-15+,24-16-.
What are the key properties of oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate?
oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate has a molecular weight of 462.67 g/mol, XLogP of 6.64, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (8Z,12E)-8,13-dimethyl-21-(oxiran-2-yl)-20-oxohenicosa-8,12-dienoate is sourced from PubChem (CID 54288567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).