(3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one

C11H16O3 — CID 170988339

IUPAC(3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one
SMILESCC(=O)/C=C/C=C(/C=C/[C@H](C)O)CO
InChIInChI=1S/C11H16O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,10,12,14H,8H2,1-2H3/b4-3+,7-6+,11-5-/t10-/m0/s1
InChIKeyWCBFORQQMPZPEQ-AOBYYGGNSA-N
MW196.25 g/mol
LogP0.99
Rot. Bonds5

About (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one

(3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one (PubChem CID 170988339) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one
PubChem CID170988339
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one
SMILESCC(=O)/C=C/C=C(/C=C/[C@H](C)O)CO
InChIInChI=1S/C11H16O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,10,12,14H,8H2,1-2H3/b4-3+,7-6+,11-5-/t10-/m0/s1
InChIKeyWCBFORQQMPZPEQ-AOBYYGGNSA-N
XLogP0.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one?
The IUPAC name of (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one (CID 170988339) is (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one?
The canonical SMILES for (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one is CC(=O)/C=C/C=C(/C=C/[C@H](C)O)CO.
What is the InChIKey of (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one?
The InChIKey is WCBFORQQMPZPEQ-AOBYYGGNSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,10,12,14H,8H2,1-2H3/b4-3+,7-6+,11-5-/t10-/m0/s1.
What are the key properties of (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one?
(3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7E,9S)-9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one is sourced from PubChem (CID 170988339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).