(2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one

C11H16O3 — CID 10397780

IUPAC(2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one
SMILESC=C/C=C(/OCC)C(O)C(=O)/C=C/C
InChIInChI=1S/C11H16O3/c1-4-7-9(12)11(13)10(8-5-2)14-6-3/h4-5,7-8,11,13H,2,6H2,1,3H3/b7-4+,10-8+
InChIKeyZTCAEXDDBPQPHA-DAAQNPAKSA-N
MW196.25 g/mol
LogP1.60
Rot. Bonds6

About (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one

(2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one (PubChem CID 10397780) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one.

Molecular Properties

Compound Name(2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one
PubChem CID10397780
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one
SMILESC=C/C=C(/OCC)C(O)C(=O)/C=C/C
InChIInChI=1S/C11H16O3/c1-4-7-9(12)11(13)10(8-5-2)14-6-3/h4-5,7-8,11,13H,2,6H2,1,3H3/b7-4+,10-8+
InChIKeyZTCAEXDDBPQPHA-DAAQNPAKSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ketocatechol
CID 101386046
6-Hydroxy-5-methoxycyclohexa-2,4-dien-1-one
CID 124197366
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CID 139630458
5,6-Dihydroxy-4-methoxycyclohexa-2,4-dien-1-one
CID 141070402
3-Hydroxy-6-methyl-2,3-dihydropyran-4-one;3-hydroxypyran-2-one
CID 141241997
(3Z,7Z)-4,7-bis(ethenoxy)-6-hydroxynona-1,3,7-trien-5-one
CID 156266596
(3Z,7Z)-4,7-bis(ethenoxy)-6-hydroxydeca-1,3,7,9-tetraen-5-one
CID 156266646
4-Hydroxy-2-(2-methylprop-1-enyl)-3-propan-2-yloxycyclobut-2-en-1-one
CID 10559789
(5E)-2,4-dihydroxy-5-methoxyhepta-1,5-dien-3-one
CID 21720313
3-Hydroxy-6-(hydroxymethyl)-2,3-dihydropyran-4-one
CID 45083514
(4E,6E)-1,2-dihydroxyocta-4,6-dien-3-one
CID 133681482

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one?
The IUPAC name of (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one (CID 10397780) is (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one.
What is the SMILES notation for (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one?
The canonical SMILES for (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one is C=C/C=C(/OCC)C(O)C(=O)/C=C/C.
What is the InChIKey of (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one?
The InChIKey is ZTCAEXDDBPQPHA-DAAQNPAKSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7-9(12)11(13)10(8-5-2)14-6-3/h4-5,7-8,11,13H,2,6H2,1,3H3/b7-4+,10-8+.
What are the key properties of (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one?
(2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one has a molecular weight of 196.25 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-6-ethoxy-5-hydroxynona-2,6,8-trien-4-one is sourced from PubChem (CID 10397780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).