(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol

C23H40O5 — CID 121437528

IUPAC(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.OCC(O)CO
InChIInChI=1S/C20H32O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;4-1-3(6)2-5/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);3-6H,1-2H2/b7-6-,10-9-,13-12-,16-15-;
InChIKeyQUSGAATVCFOWHL-XVSDJDOKSA-N
MW396.57 g/mol
LogP4.55
Rot. Bonds16

About (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol (PubChem CID 121437528) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol
PubChem CID121437528
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.OCC(O)CO
InChIInChI=1S/C20H32O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;4-1-3(6)2-5/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);3-6H,1-2H2/b7-6-,10-9-,13-12-,16-15-;
InChIKeyQUSGAATVCFOWHL-XVSDJDOKSA-N
XLogP4.55
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol?
The IUPAC name of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol (CID 121437528) is (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol?
The canonical SMILES for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.OCC(O)CO.
What is the InChIKey of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol?
The InChIKey is QUSGAATVCFOWHL-XVSDJDOKSA-N. The full InChI is InChI=1S/C20H32O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;4-1-3(6)2-5/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);3-6H,1-2H2/b7-6-,10-9-,13-12-,16-15-;.
What are the key properties of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol?
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol has a molecular weight of 396.57 g/mol, XLogP of 4.55, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;propane-1,2,3-triol is sourced from PubChem (CID 121437528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).