3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate

C36H46O5 — CID 56600472

IUPAC3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9-
InChIKeyAABHSZUTAUSICN-HZJYTTRNSA-N
MW558.76 g/mol
LogP10.12
Rot. Bonds19

About 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate

3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 56600472) has the molecular formula C36H46O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID56600472
Molecular FormulaC36H46O5
Molecular Weight558.76 g/mol
Exact Mass558.33
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9-
InChIKeyAABHSZUTAUSICN-HZJYTTRNSA-N
XLogP10.12
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate (CID 56600472) is 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is AABHSZUTAUSICN-HZJYTTRNSA-N. The full InChI is InChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9-.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate?
3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 558.76 g/mol, XLogP of 10.12, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 56600472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).