oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate

C22H40O4 — CID 139807441

IUPACoxiran-2-ylmethyl 12-methoxyoctadec-2-enoate
SMILESCCCCCCC(CCCCCCCCC=CC(=O)OCC1CO1)OC
InChIInChI=1S/C22H40O4/c1-3-4-5-12-15-20(24-2)16-13-10-8-6-7-9-11-14-17-22(23)26-19-21-18-25-21/h14,17,20-21H,3-13,15-16,18-19H2,1-2H3
InChIKeySWRCQBGIKCRBGL-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.59
Rot. Bonds18

About oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate

oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate (PubChem CID 139807441) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 12-methoxyoctadec-2-enoate
PubChem CID139807441
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Nameoxiran-2-ylmethyl 12-methoxyoctadec-2-enoate
SMILESCCCCCCC(CCCCCCCCC=CC(=O)OCC1CO1)OC
InChIInChI=1S/C22H40O4/c1-3-4-5-12-15-20(24-2)16-13-10-8-6-7-9-11-14-17-22(23)26-19-21-18-25-21/h14,17,20-21H,3-13,15-16,18-19H2,1-2H3
InChIKeySWRCQBGIKCRBGL-UHFFFAOYSA-N
XLogP5.59
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-methoxyhexadec-2-enoic acid
CID 163192644
oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate
CID 156787932
O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate
CID 139807445
oxiran-2-ylmethyl (E)-pent-2-enoate
CID 19807411
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
heptyl icos-2-enoate
CID 91580884
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
tetradecyl tetradec-2-enoate
CID 71404583
tetratriacontyl icos-2-enoate
CID 175935411
pentadecyl icos-2-enoate
CID 175935360
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate (CID 139807441) is oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate is CCCCCCC(CCCCCCCCC=CC(=O)OCC1CO1)OC.
What is the InChIKey of oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate?
The InChIKey is SWRCQBGIKCRBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-4-5-12-15-20(24-2)16-13-10-8-6-7-9-11-14-17-22(23)26-19-21-18-25-21/h14,17,20-21H,3-13,15-16,18-19H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate?
oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.59, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate is sourced from PubChem (CID 139807441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).