[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate

C23H38O5 — CID 5470628

IUPAC[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate
SMILESCCCCCCCCC/C=C1\CC(CO)(COC(=O)C2CCCCC2)OC1=O
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h15,19,24H,2-14,16-18H2,1H3/b20-15+
InChIKeyTWJLJPPXHKRRIE-HMMYKYKNSA-N
MW394.55 g/mol
LogP4.86
Rot. Bonds12

About [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate

[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate (PubChem CID 5470628) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate
PubChem CID5470628
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate
SMILESCCCCCCCCC/C=C1\CC(CO)(COC(=O)C2CCCCC2)OC1=O
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h15,19,24H,2-14,16-18H2,1H3/b20-15+
InChIKeyTWJLJPPXHKRRIE-HMMYKYKNSA-N
XLogP4.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.86
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-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate (CID 5470628) is [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate is CCCCCCCCC/C=C1\CC(CO)(COC(=O)C2CCCCC2)OC1=O.
What is the InChIKey of [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate?
The InChIKey is TWJLJPPXHKRRIE-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h15,19,24H,2-14,16-18H2,1H3/b20-15+.
What are the key properties of [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate?
[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate has a molecular weight of 394.55 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 5470628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).