[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate

C20H26O5 — CID 44561611

IUPAC[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(CO)C/C(=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C20H26O5/c1-2-3-4-8-11-18(22)24-15-20(14-21)13-17(19(23)25-20)12-16-9-6-5-7-10-16/h5-7,9-10,12,21H,2-4,8,11,13-15H2,1H3/b17-12-
InChIKeyATBHHLPXKPAJNI-ATVHPVEESA-N
MW346.42 g/mol
LogP3.26
Rot. Bonds9

About [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate

[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate (PubChem CID 44561611) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate.

Molecular Properties

Compound Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
PubChem CID44561611
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(CO)C/C(=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C20H26O5/c1-2-3-4-8-11-18(22)24-15-20(14-21)13-17(19(23)25-20)12-16-9-6-5-7-10-16/h5-7,9-10,12,21H,2-4,8,11,13-15H2,1H3/b17-12-
InChIKeyATBHHLPXKPAJNI-ATVHPVEESA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.26
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 [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate (CID 44561611) is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate.
What is the SMILES notation for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The canonical SMILES for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate is CCCCCCC(=O)OCC1(CO)C/C(=C/c2ccccc2)C(=O)O1.
What is the InChIKey of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The InChIKey is ATBHHLPXKPAJNI-ATVHPVEESA-N. The full InChI is InChI=1S/C20H26O5/c1-2-3-4-8-11-18(22)24-15-20(14-21)13-17(19(23)25-20)12-16-9-6-5-7-10-16/h5-7,9-10,12,21H,2-4,8,11,13-15H2,1H3/b17-12-.
What are the key properties of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate has a molecular weight of 346.42 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate is sourced from PubChem (CID 44561611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).