(2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid

C14H18O5 — CID 139585308

IUPAC(2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid
SMILESO=C1C=CC(O)/C=C\C/C=C/CCC[C@@H](C(=O)O)O1
InChIInChI=1S/C14H18O5/c15-11-7-5-3-1-2-4-6-8-12(14(17)18)19-13(16)10-9-11/h1-2,5,7,9-12,15H,3-4,6,8H2,(H,17,18)/b2-1+,7-5-,10-9?/t11?,12-/m0/s1
InChIKeyJHXMICLCFPBALC-WDYKEJGFSA-N
MW266.29 g/mol
LogP1.59
Rot. Bonds1

About (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid

(2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid (PubChem CID 139585308) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid
PubChem CID139585308
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid
SMILESO=C1C=CC(O)/C=C\C/C=C/CCC[C@@H](C(=O)O)O1
InChIInChI=1S/C14H18O5/c15-11-7-5-3-1-2-4-6-8-12(14(17)18)19-13(16)10-9-11/h1-2,5,7,9-12,15H,3-4,6,8H2,(H,17,18)/b2-1+,7-5-,10-9?/t11?,12-/m0/s1
InChIKeyJHXMICLCFPBALC-WDYKEJGFSA-N
XLogP1.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid?
The IUPAC name of (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid (CID 139585308) is (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid.
What is the SMILES notation for (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid?
The canonical SMILES for (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid is O=C1C=CC(O)/C=C\C/C=C/CCC[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid?
The InChIKey is JHXMICLCFPBALC-WDYKEJGFSA-N. The full InChI is InChI=1S/C14H18O5/c15-11-7-5-3-1-2-4-6-8-12(14(17)18)19-13(16)10-9-11/h1-2,5,7,9-12,15H,3-4,6,8H2,(H,17,18)/b2-1+,7-5-,10-9?/t11?,12-/m0/s1.
What are the key properties of (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid?
(2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E,9Z)-11-hydroxy-14-oxo-1-oxacyclotetradeca-6,9,12-triene-2-carboxylic acid is sourced from PubChem (CID 139585308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).