[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate

C28H50O5 — CID 11626874

IUPAC[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate
SMILESCC(C)CC(C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O)CC(C)C
InChIInChI=1S/C28H50O5/c1-19(2)11-23(12-20(3)4)9-10-25-16-28(17-29,33-27(25)31)18-32-26(30)15-24(13-21(5)6)14-22(7)8/h10,19-24,29H,9,11-18H2,1-8H3/b25-10-
InChIKeyYNSHOHKDVJINOC-MRUKODCESA-N
MW466.70 g/mol
LogP6.33
Rot. Bonds15

About [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate

[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate (PubChem CID 11626874) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate
PubChem CID11626874
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate
SMILESCC(C)CC(C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O)CC(C)C
InChIInChI=1S/C28H50O5/c1-19(2)11-23(12-20(3)4)9-10-25-16-28(17-29,33-27(25)31)18-32-26(30)15-24(13-21(5)6)14-22(7)8/h10,19-24,29H,9,11-18H2,1-8H3/b25-10-
InChIKeyYNSHOHKDVJINOC-MRUKODCESA-N
XLogP6.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 56.33
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 [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate (CID 11626874) is [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate is CC(C)CC(C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O)CC(C)C.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate?
The InChIKey is YNSHOHKDVJINOC-MRUKODCESA-N. The full InChI is InChI=1S/C28H50O5/c1-19(2)11-23(12-20(3)4)9-10-25-16-28(17-29,33-27(25)31)18-32-26(30)15-24(13-21(5)6)14-22(7)8/h10,19-24,29H,9,11-18H2,1-8H3/b25-10-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate?
[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate has a molecular weight of 466.70 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate is sourced from PubChem (CID 11626874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).