methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate

C28H52O5 — CID 101103318

IUPACmethyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCC1OC1CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C28H52O5/c1-31-27(29)23-19-15-11-7-3-5-9-13-17-21-25-26(33-25)22-18-14-10-6-4-8-12-16-20-24-28(30)32-2/h25-26H,3-24H2,1-2H3
InChIKeyWKOYQDQDZDFCGU-UHFFFAOYSA-N
MW468.72 g/mol
LogP7.68
Rot. Bonds24

About methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate

methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate (PubChem CID 101103318) has the molecular formula C28H52O5 and a molecular weight of 468.72 g/mol. Its IUPAC name is methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate.

Molecular Properties

Compound Namemethyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
PubChem CID101103318
Molecular FormulaC28H52O5
Molecular Weight468.72 g/mol
Exact Mass468.38
IUPAC Namemethyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCC1OC1CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C28H52O5/c1-31-27(29)23-19-15-11-7-3-5-9-13-17-21-25-26(33-25)22-18-14-10-6-4-8-12-16-20-24-28(30)32-2/h25-26H,3-24H2,1-2H3
InChIKeyWKOYQDQDZDFCGU-UHFFFAOYSA-N
XLogP7.68
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate with MolForge

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Related Compounds

methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
methyl 8-[3-(8-trimethylsilyloxyoctyl)oxiran-2-yl]octanoate
CID 554388
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
methanamine;methyl (5Z,11Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,11-dienoate;methyl 16-(3-ethyloxiran-2-yl)hexadecanoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-11-enoate;molecular oxygen
CID 157123648
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806

Frequently Asked Questions

What is the IUPAC name of methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate?
The IUPAC name of methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate (CID 101103318) is methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate.
What is the SMILES notation for methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate?
The canonical SMILES for methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate is COC(=O)CCCCCCCCCCCC1OC1CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate?
The InChIKey is WKOYQDQDZDFCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O5/c1-31-27(29)23-19-15-11-7-3-5-9-13-17-21-25-26(33-25)22-18-14-10-6-4-8-12-16-20-24-28(30)32-2/h25-26H,3-24H2,1-2H3.
What are the key properties of methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate?
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate has a molecular weight of 468.72 g/mol, XLogP of 7.68, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate is sourced from PubChem (CID 101103318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).