(3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid

C15H20O3 — CID 162978499

IUPAC(3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid
SMILESC/C=C/C#C/C=C/C=C/CCC[C@H](O)CC(=O)O
InChIInChI=1S/C15H20O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-3,6-9,14,16H,10-13H2,1H3,(H,17,18)/b3-2+,7-6+,9-8+/t14-/m0/s1
InChIKeyGDBUBWUKJZSBJS-AIYUWBKJSA-N
MW248.32 g/mol
LogP2.68
Rot. Bonds7

About (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid

(3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid (PubChem CID 162978499) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid.

Molecular Properties

Compound Name(3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid
PubChem CID162978499
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid
SMILESC/C=C/C#C/C=C/C=C/CCC[C@H](O)CC(=O)O
InChIInChI=1S/C15H20O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-3,6-9,14,16H,10-13H2,1H3,(H,17,18)/b3-2+,7-6+,9-8+/t14-/m0/s1
InChIKeyGDBUBWUKJZSBJS-AIYUWBKJSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid?
The IUPAC name of (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid (CID 162978499) is (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid.
What is the SMILES notation for (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid?
The canonical SMILES for (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid is C/C=C/C#C/C=C/C=C/CCC[C@H](O)CC(=O)O.
What is the InChIKey of (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid?
The InChIKey is GDBUBWUKJZSBJS-AIYUWBKJSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-3,6-9,14,16H,10-13H2,1H3,(H,17,18)/b3-2+,7-6+,9-8+/t14-/m0/s1.
What are the key properties of (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid?
(3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7E,9E,13E)-3-hydroxypentadeca-7,9,13-trien-11-ynoic acid is sourced from PubChem (CID 162978499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).