(4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one

C12H18O3 — CID 166785099

IUPAC(4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one
SMILESC=CC(=CC(O)/C=C\CC(C)=O)COC
InChIInChI=1S/C12H18O3/c1-4-11(9-15-3)8-12(14)7-5-6-10(2)13/h4-5,7-8,12,14H,1,6,9H2,2-3H3/b7-5-,11-8?
InChIKeyIUEDZFLDFNBMGJ-SVSSOMTCSA-N
MW210.27 g/mol
LogP1.64
Rot. Bonds7

About (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one

(4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one (PubChem CID 166785099) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one.

Molecular Properties

Compound Name(4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one
PubChem CID166785099
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one
SMILESC=CC(=CC(O)/C=C\CC(C)=O)COC
InChIInChI=1S/C12H18O3/c1-4-11(9-15-3)8-12(14)7-5-6-10(2)13/h4-5,7-8,12,14H,1,6,9H2,2-3H3/b7-5-,11-8?
InChIKeyIUEDZFLDFNBMGJ-SVSSOMTCSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one?
The IUPAC name of (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one (CID 166785099) is (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one.
What is the SMILES notation for (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one?
The canonical SMILES for (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one is C=CC(=CC(O)/C=C\CC(C)=O)COC.
What is the InChIKey of (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one?
The InChIKey is IUEDZFLDFNBMGJ-SVSSOMTCSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-11(9-15-3)8-12(14)7-5-6-10(2)13/h4-5,7-8,12,14H,1,6,9H2,2-3H3/b7-5-,11-8?.
What are the key properties of (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one?
(4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-hydroxy-8-(methoxymethyl)deca-4,7,9-trien-2-one is sourced from PubChem (CID 166785099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).