methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate

C17H28O4 — CID 11150628

IUPACmethyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
SMILESC=C1CC(CCCCCCCCCCC(=O)OC)OC1=O
InChIInChI=1S/C17H28O4/c1-14-13-15(21-17(14)19)11-9-7-5-3-4-6-8-10-12-16(18)20-2/h15H,1,3-13H2,2H3
InChIKeyPZRHHFOKIOXSAA-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.93
Rot. Bonds11

About methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate

methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate (PubChem CID 11150628) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate.

Molecular Properties

Compound Namemethyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
PubChem CID11150628
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
SMILESC=C1CC(CCCCCCCCCCC(=O)OC)OC1=O
InChIInChI=1S/C17H28O4/c1-14-13-15(21-17(14)19)11-9-7-5-3-4-6-8-10-12-16(18)20-2/h15H,1,3-13H2,2H3
InChIKeyPZRHHFOKIOXSAA-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.93
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'}

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Related Compounds

(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
(5S)-3-methylidene-5-[3-[(2R)-4-methylidene-5-oxooxolan-2-yl]propyl]oxolan-2-one
CID 92527198
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
methoxymethyl 2-(4-methylidene-5-oxooxolan-2-yl)acetate
CID 130375952
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 7-(dioxolan-4-yl)heptanoate
CID 88634184
(5S)-5-(hydroxymethyl)-3-methylideneoxolan-2-one
CID 5325916
methyl 4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]butanoate
CID 11550178

Frequently Asked Questions

What is the IUPAC name of methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate?
The IUPAC name of methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate (CID 11150628) is methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate.
What is the SMILES notation for methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate?
The canonical SMILES for methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate is C=C1CC(CCCCCCCCCCC(=O)OC)OC1=O.
What is the InChIKey of methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate?
The InChIKey is PZRHHFOKIOXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-14-13-15(21-17(14)19)11-9-7-5-3-4-6-8-10-12-16(18)20-2/h15H,1,3-13H2,2H3.
What are the key properties of methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate?
methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate has a molecular weight of 296.41 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate is sourced from PubChem (CID 11150628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).