methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate

C20H32O7 — CID 46231216

IUPACmethyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate
SMILESCOC(=O)CCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C20H32O7/c1-19(2,3)18(24)26-14-20(13-21)12-15(17(23)27-20)10-8-6-5-7-9-11-16(22)25-4/h10,21H,5-9,11-14H2,1-4H3/b15-10+
InChIKeyGHZBPZPKBOOXNX-XNTDXEJSSA-N
MW384.47 g/mol
LogP2.69
Rot. Bonds10

About methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate

methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate (PubChem CID 46231216) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate.

Molecular Properties

Compound Namemethyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate
PubChem CID46231216
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Namemethyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate
SMILESCOC(=O)CCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C20H32O7/c1-19(2,3)18(24)26-14-20(13-21)12-15(17(23)27-20)10-8-6-5-7-9-11-16(22)25-4/h10,21H,5-9,11-14H2,1-4H3/b15-10+
InChIKeyGHZBPZPKBOOXNX-XNTDXEJSSA-N
XLogP2.69
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate?
The IUPAC name of methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate (CID 46231216) is methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate.
What is the SMILES notation for methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate?
The canonical SMILES for methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate is COC(=O)CCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O.
What is the InChIKey of methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate?
The InChIKey is GHZBPZPKBOOXNX-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H32O7/c1-19(2,3)18(24)26-14-20(13-21)12-15(17(23)27-20)10-8-6-5-7-9-11-16(22)25-4/h10,21H,5-9,11-14H2,1-4H3/b15-10+.
What are the key properties of methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate?
methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate has a molecular weight of 384.47 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E)-8-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]octanoate is sourced from PubChem (CID 46231216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).