[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate

C23H40O5 — CID 11710990

IUPAC[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CC(C/C=C1\CCC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIInChI=1S/C23H40O5/c1-16(2)12-18(13-17(3)4)8-9-19-10-11-23(14-24,28-20(19)25)15-27-21(26)22(5,6)7/h9,16-18,24H,8,10-15H2,1-7H3/b19-9+
InChIKeySEXDAQXIGRTJGA-DJKKODMXSA-N
MW396.57 g/mol
LogP4.67
Rot. Bonds9

About [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate

[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11710990) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11710990
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CC(C/C=C1\CCC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIInChI=1S/C23H40O5/c1-16(2)12-18(13-17(3)4)8-9-19-10-11-23(14-24,28-20(19)25)15-27-21(26)22(5,6)7/h9,16-18,24H,8,10-15H2,1-7H3/b19-9+
InChIKeySEXDAQXIGRTJGA-DJKKODMXSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11710990) is [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)CC(C/C=C1\CCC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C.
What is the InChIKey of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SEXDAQXIGRTJGA-DJKKODMXSA-N. The full InChI is InChI=1S/C23H40O5/c1-16(2)12-18(13-17(3)4)8-9-19-10-11-23(14-24,28-20(19)25)15-27-21(26)22(5,6)7/h9,16-18,24H,8,10-15H2,1-7H3/b19-9+.
What are the key properties of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 396.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11710990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).