[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate

C23H32O5 — CID 11639658

IUPAC[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
SMILESCCCCCC/C=C1\CC(CO)(COC(=O)CCCc2ccccc2)OC1=O
InChIInChI=1S/C23H32O5/c1-2-3-4-5-9-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-10-13-19-11-7-6-8-12-19/h6-8,11-12,14,24H,2-5,9-10,13,15-18H2,1H3/b20-14+
InChIKeyKBLCHVJEKRYHIB-XSFVSMFZSA-N
MW388.50 g/mol
LogP4.13
Rot. Bonds12

About [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate

[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate (PubChem CID 11639658) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate.

Molecular Properties

Compound Name[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
PubChem CID11639658
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
SMILESCCCCCC/C=C1\CC(CO)(COC(=O)CCCc2ccccc2)OC1=O
InChIInChI=1S/C23H32O5/c1-2-3-4-5-9-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-10-13-19-11-7-6-8-12-19/h6-8,11-12,14,24H,2-5,9-10,13,15-18H2,1H3/b20-14+
InChIKeyKBLCHVJEKRYHIB-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)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate?
The IUPAC name of [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate (CID 11639658) is [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate.
What is the SMILES notation for [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate?
The canonical SMILES for [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate is CCCCCC/C=C1\CC(CO)(COC(=O)CCCc2ccccc2)OC1=O.
What is the InChIKey of [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate?
The InChIKey is KBLCHVJEKRYHIB-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H32O5/c1-2-3-4-5-9-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-10-13-19-11-7-6-8-12-19/h6-8,11-12,14,24H,2-5,9-10,13,15-18H2,1H3/b20-14+.
What are the key properties of [(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate?
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate 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)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate is sourced from PubChem (CID 11639658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).