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

C24H34O5 — CID 11718329

IUPAC[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate
SMILESCC(C)CC(C/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)CC(C)C
InChIInChI=1S/C24H34O5/c1-17(2)12-19(13-18(3)4)10-11-21-14-24(15-25,29-23(21)27)16-28-22(26)20-8-6-5-7-9-20/h5-9,11,17-19,25H,10,12-16H2,1-4H3/b21-11-
InChIKeyBKNVHJDEURXREP-NHDPSOOVSA-N
MW402.53 g/mol
LogP4.55
Rot. Bonds10

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

[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 11718329) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate
PubChem CID11718329
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate
SMILESCC(C)CC(C/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)CC(C)C
InChIInChI=1S/C24H34O5/c1-17(2)12-19(13-18(3)4)10-11-21-14-24(15-25,29-23(21)27)16-28-22(26)20-8-6-5-7-9-20/h5-9,11,17-19,25H,10,12-16H2,1-4H3/b21-11-
InChIKeyBKNVHJDEURXREP-NHDPSOOVSA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.55
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 benzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate (CID 11718329) is [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate is CC(C)CC(C/C=C1/CC(CO)(COC(=O)c2ccccc2)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 benzoate?
The InChIKey is BKNVHJDEURXREP-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H34O5/c1-17(2)12-19(13-18(3)4)10-11-21-14-24(15-25,29-23(21)27)16-28-22(26)20-8-6-5-7-9-20/h5-9,11,17-19,25H,10,12-16H2,1-4H3/b21-11-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate?
[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 402.53 g/mol, XLogP of 4.55, 10 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 benzoate is sourced from PubChem (CID 11718329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).