[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

C22H30O5 — CID 11545267

IUPAC[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C22H30O5/c1-15(2)19(16(3)4)11-20(24)26-14-22(13-23)12-18(21(25)27-22)10-17-8-6-5-7-9-17/h5-10,15-16,19,23H,11-14H2,1-4H3/b18-10+
InChIKeyKULWAWWGKZEAHR-VCHYOVAHSA-N
MW374.48 g/mol
LogP3.61
Rot. Bonds8

About [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 11545267) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID11545267
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C22H30O5/c1-15(2)19(16(3)4)11-20(24)26-14-22(13-23)12-18(21(25)27-22)10-17-8-6-5-7-9-17/h5-10,15-16,19,23H,11-14H2,1-4H3/b18-10+
InChIKeyKULWAWWGKZEAHR-VCHYOVAHSA-N
XLogP3.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.61
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 [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 11545267) is [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2)C(=O)O1)C(C)C.
What is the InChIKey of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is KULWAWWGKZEAHR-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H30O5/c1-15(2)19(16(3)4)11-20(24)26-14-22(13-23)12-18(21(25)27-22)10-17-8-6-5-7-9-17/h5-10,15-16,19,23H,11-14H2,1-4H3/b18-10+.
What are the key properties of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 374.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 11545267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).