(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid

C17H20O3 — CID 10016076

IUPAC(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid
SMILESCCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC(=O)O
InChIInChI=1S/C17H20O3/c1-2-13-16(18)14-11-9-7-5-3-4-6-8-10-12-15-17(19)20/h3,5,7,9,11,14,16,18H,2,12-13,15H2,1H3,(H,19,20)/b5-3+,9-7+,14-11+/t16-/m1/s1
InChIKeyDGSGPZQBYHSNDL-VMEUEADTSA-N
MW272.34 g/mol
LogP2.69
Rot. Bonds7

About (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid

(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid (PubChem CID 10016076) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid.

Molecular Properties

Compound Name(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid
PubChem CID10016076
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid
SMILESCCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC(=O)O
InChIInChI=1S/C17H20O3/c1-2-13-16(18)14-11-9-7-5-3-4-6-8-10-12-15-17(19)20/h3,5,7,9,11,14,16,18H,2,12-13,15H2,1H3,(H,19,20)/b5-3+,9-7+,14-11+/t16-/m1/s1
InChIKeyDGSGPZQBYHSNDL-VMEUEADTSA-N
XLogP2.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid?
The IUPAC name of (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid (CID 10016076) is (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid.
What is the SMILES notation for (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid?
The canonical SMILES for (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid is CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC(=O)O.
What is the InChIKey of (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid?
The InChIKey is DGSGPZQBYHSNDL-VMEUEADTSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-13-16(18)14-11-9-7-5-3-4-6-8-10-12-15-17(19)20/h3,5,7,9,11,14,16,18H,2,12-13,15H2,1H3,(H,19,20)/b5-3+,9-7+,14-11+/t16-/m1/s1.
What are the key properties of (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid?
(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid has a molecular weight of 272.34 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoic acid is sourced from PubChem (CID 10016076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).