[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate

C29H46O4 — CID 53387746

IUPAC[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate
SMILESC#CCCCC(=O)OCC(CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C29H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32-28(26-30)27-33-29(31)24-22-6-4-2/h2,9-10,12-13,15-16,18-19,28,30H,3,5-8,11,14,17,20-27H2,1H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyBMSAEUSKGLUXTC-SNPVRQPZSA-N
MW458.68 g/mol
LogP6.86
Rot. Bonds22

About [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate

[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate (PubChem CID 53387746) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate
PubChem CID53387746
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate
SMILESC#CCCCC(=O)OCC(CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C29H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32-28(26-30)27-33-29(31)24-22-6-4-2/h2,9-10,12-13,15-16,18-19,28,30H,3,5-8,11,14,17,20-27H2,1H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyBMSAEUSKGLUXTC-SNPVRQPZSA-N
XLogP6.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate?
The IUPAC name of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate (CID 53387746) is [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate.
What is the SMILES notation for [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate?
The canonical SMILES for [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate is C#CCCCC(=O)OCC(CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate?
The InChIKey is BMSAEUSKGLUXTC-SNPVRQPZSA-N. The full InChI is InChI=1S/C29H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32-28(26-30)27-33-29(31)24-22-6-4-2/h2,9-10,12-13,15-16,18-19,28,30H,3,5-8,11,14,17,20-27H2,1H3/b10-9-,13-12-,16-15-,19-18-.
What are the key properties of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate?
[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate has a molecular weight of 458.68 g/mol, XLogP of 6.86, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate is sourced from PubChem (CID 53387746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).