[(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate

C23H32O5 — CID 11222966

IUPAC[(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate
SMILESCCCCCCCC/C=C1\CC(CO)(COC(=O)Cc2ccccc2)OC1=O
InChIInChI=1S/C23H32O5/c1-2-3-4-5-6-7-11-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-19-12-9-8-10-13-19/h8-10,12-14,24H,2-7,11,15-18H2,1H3/b20-14+
InChIKeyNVDNKALVXGGYJL-XSFVSMFZSA-N
MW388.50 g/mol
LogP4.13
Rot. Bonds12

About [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate

[(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate (PubChem CID 11222966) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate
PubChem CID11222966
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate
SMILESCCCCCCCC/C=C1\CC(CO)(COC(=O)Cc2ccccc2)OC1=O
InChIInChI=1S/C23H32O5/c1-2-3-4-5-6-7-11-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-19-12-9-8-10-13-19/h8-10,12-14,24H,2-7,11,15-18H2,1H3/b20-14+
InChIKeyNVDNKALVXGGYJL-XSFVSMFZSA-N
XLogP4.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate (CID 11222966) is [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate is CCCCCCCC/C=C1\CC(CO)(COC(=O)Cc2ccccc2)OC1=O.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is NVDNKALVXGGYJL-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H32O5/c1-2-3-4-5-6-7-11-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-19-12-9-8-10-13-19/h8-10,12-14,24H,2-7,11,15-18H2,1H3/b20-14+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate?
[(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 388.50 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-nonylidene-5-oxooxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 11222966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).