[9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate

C18H30O4 — CID 123918898

IUPAC[9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate
SMILESCCOCC(CC(C)=CCCC(C)=CCOC(C)=O)C(C)=O
InChIInChI=1S/C18H30O4/c1-6-21-13-18(16(4)19)12-15(3)9-7-8-14(2)10-11-22-17(5)20/h9-10,18H,6-8,11-13H2,1-5H3
InChIKeyZVAWNRKGSSRONF-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.85
Rot. Bonds11

About [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate

[9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate (PubChem CID 123918898) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate.

Molecular Properties

Compound Name[9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate
PubChem CID123918898
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate
SMILESCCOCC(CC(C)=CCCC(C)=CCOC(C)=O)C(C)=O
InChIInChI=1S/C18H30O4/c1-6-21-13-18(16(4)19)12-15(3)9-7-8-14(2)10-11-22-17(5)20/h9-10,18H,6-8,11-13H2,1-5H3
InChIKeyZVAWNRKGSSRONF-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate?
The IUPAC name of [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate (CID 123918898) is [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate.
What is the SMILES notation for [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate?
The canonical SMILES for [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate is CCOCC(CC(C)=CCCC(C)=CCOC(C)=O)C(C)=O.
What is the InChIKey of [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate?
The InChIKey is ZVAWNRKGSSRONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-21-13-18(16(4)19)12-15(3)9-7-8-14(2)10-11-22-17(5)20/h9-10,18H,6-8,11-13H2,1-5H3.
What are the key properties of [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate?
[9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate has a molecular weight of 310.43 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate is sourced from PubChem (CID 123918898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).