(2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid

C18H28O5 — CID 71574578

IUPAC(2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid
SMILESC[C@@H](O)CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\C(=O)O
InChIInChI=1S/C18H28O5/c1-15(19)10-6-3-2-4-7-11-16(20)14-17(21)12-8-5-9-13-18(22)23/h2,4-5,7-9,11,13,15-17,19-21H,3,6,10,12,14H2,1H3,(H,22,23)/b4-2+,8-5-,11-7+,13-9+/t15-,16+,17+/m1/s1
InChIKeyWMEUHKNFGLQJSN-IZKMNQFASA-N
MW324.42 g/mol
LogP2.35
Rot. Bonds12

About (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid

(2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid (PubChem CID 71574578) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid.

Molecular Properties

Compound Name(2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid
PubChem CID71574578
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid
SMILESC[C@@H](O)CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\C(=O)O
InChIInChI=1S/C18H28O5/c1-15(19)10-6-3-2-4-7-11-16(20)14-17(21)12-8-5-9-13-18(22)23/h2,4-5,7-9,11,13,15-17,19-21H,3,6,10,12,14H2,1H3,(H,22,23)/b4-2+,8-5-,11-7+,13-9+/t15-,16+,17+/m1/s1
InChIKeyWMEUHKNFGLQJSN-IZKMNQFASA-N
XLogP2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid?
The IUPAC name of (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid (CID 71574578) is (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid.
What is the SMILES notation for (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid?
The canonical SMILES for (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid is C[C@@H](O)CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\C(=O)O.
What is the InChIKey of (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid?
The InChIKey is WMEUHKNFGLQJSN-IZKMNQFASA-N. The full InChI is InChI=1S/C18H28O5/c1-15(19)10-6-3-2-4-7-11-16(20)14-17(21)12-8-5-9-13-18(22)23/h2,4-5,7-9,11,13,15-17,19-21H,3,6,10,12,14H2,1H3,(H,22,23)/b4-2+,8-5-,11-7+,13-9+/t15-,16+,17+/m1/s1.
What are the key properties of (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid?
(2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,7S,9R,10E,12E,17R)-7,9,17-trihydroxyoctadeca-2,4,10,12-tetraenoic acid is sourced from PubChem (CID 71574578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).