S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate

C23H38O3S — CID 57496189

IUPACS-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCC(O)CO
InChIInChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyUUOPRYPOAXYNLX-DOFZRALJSA-N
MW394.62 g/mol
LogP5.75
Rot. Bonds17

About S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate

S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate (PubChem CID 57496189) has the molecular formula C23H38O3S and a molecular weight of 394.62 g/mol. Its IUPAC name is S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate.

Molecular Properties

Compound NameS-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
PubChem CID57496189
Molecular FormulaC23H38O3S
Molecular Weight394.62 g/mol
Exact Mass394.25
IUPAC NameS-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCC(O)CO
InChIInChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyUUOPRYPOAXYNLX-DOFZRALJSA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 55.75
H-Bond Donors ≤ 52
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate?
The IUPAC name of S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate (CID 57496189) is S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate.
What is the SMILES notation for S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate?
The canonical SMILES for S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCC(O)CO.
What is the InChIKey of S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate?
The InChIKey is UUOPRYPOAXYNLX-DOFZRALJSA-N. The full InChI is InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate?
S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate has a molecular weight of 394.62 g/mol, XLogP of 5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3-dihydroxypropyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate is sourced from PubChem (CID 57496189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).