(3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one

C13H18O2 — CID 171119152

IUPAC(3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
SMILESC=C/C=C/CC(O)C/C=C/C=C/C(C)=O
InChIInChI=1S/C13H18O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-9,13,15H,1,10-11H2,2H3/b6-4+,8-5+,9-7+
InChIKeyWLKGLBGVBUEPDA-MRTDFIMESA-N
MW206.28 g/mol
LogP2.57
Rot. Bonds7

About (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one

(3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one (PubChem CID 171119152) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
PubChem CID171119152
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
SMILESC=C/C=C/CC(O)C/C=C/C=C/C(C)=O
InChIInChI=1S/C13H18O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-9,13,15H,1,10-11H2,2H3/b6-4+,8-5+,9-7+
InChIKeyWLKGLBGVBUEPDA-MRTDFIMESA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one?
The IUPAC name of (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one (CID 171119152) is (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one.
What is the SMILES notation for (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one?
The canonical SMILES for (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one is C=C/C=C/CC(O)C/C=C/C=C/C(C)=O.
What is the InChIKey of (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one?
The InChIKey is WLKGLBGVBUEPDA-MRTDFIMESA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-9,13,15H,1,10-11H2,2H3/b6-4+,8-5+,9-7+.
What are the key properties of (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one?
(3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one is sourced from PubChem (CID 171119152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).