[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate

C21H36O7 — CID 46230973

IUPAC[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C21H36O7/c1-20(2,3)19(24)27-15-21(14-22)13-17(18(23)28-21)11-9-7-5-6-8-10-12-26-16-25-4/h11,22H,5-10,12-16H2,1-4H3/b17-11+
InChIKeyPZMAWIALQBCSQD-GZTJUZNOSA-N
MW400.51 g/mol
LogP3.14
Rot. Bonds13

About [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate

[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46230973) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID46230973
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C21H36O7/c1-20(2,3)19(24)27-15-21(14-22)13-17(18(23)28-21)11-9-7-5-6-8-10-12-26-16-25-4/h11,22H,5-10,12-16H2,1-4H3/b17-11+
InChIKeyPZMAWIALQBCSQD-GZTJUZNOSA-N
XLogP3.14
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 46230973) is [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is COCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PZMAWIALQBCSQD-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H36O7/c1-20(2,3)19(24)27-15-21(14-22)13-17(18(23)28-21)11-9-7-5-6-8-10-12-26-16-25-4/h11,22H,5-10,12-16H2,1-4H3/b17-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 400.51 g/mol, XLogP of 3.14, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46230973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).