(E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one

C13H22O3 — CID 89294839

IUPAC(E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one
SMILESC=C[C@@H](C/C(=C\CC)C(OC)OC)C(C)=O
InChIInChI=1S/C13H22O3/c1-6-8-12(13(15-4)16-5)9-11(7-2)10(3)14/h7-8,11,13H,2,6,9H2,1,3-5H3/b12-8+/t11-/m0/s1
InChIKeyJVMDSQZNTFFRAK-SERMCNLOSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds8

About (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one

(E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one (PubChem CID 89294839) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one.

Molecular Properties

Compound Name(E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one
PubChem CID89294839
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one
SMILESC=C[C@@H](C/C(=C\CC)C(OC)OC)C(C)=O
InChIInChI=1S/C13H22O3/c1-6-8-12(13(15-4)16-5)9-11(7-2)10(3)14/h7-8,11,13H,2,6,9H2,1,3-5H3/b12-8+/t11-/m0/s1
InChIKeyJVMDSQZNTFFRAK-SERMCNLOSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one?
The IUPAC name of (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one (CID 89294839) is (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one.
What is the SMILES notation for (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one?
The canonical SMILES for (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one is C=C[C@@H](C/C(=C\CC)C(OC)OC)C(C)=O.
What is the InChIKey of (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one?
The InChIKey is JVMDSQZNTFFRAK-SERMCNLOSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-8-12(13(15-4)16-5)9-11(7-2)10(3)14/h7-8,11,13H,2,6,9H2,1,3-5H3/b12-8+/t11-/m0/s1.
What are the key properties of (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one?
(E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-5-(dimethoxymethyl)-3-ethenyloct-5-en-2-one is sourced from PubChem (CID 89294839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).