[(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate

C14H22O3 — CID 11413731

IUPAC[(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=O
InChIInChI=1S/C14H22O3/c1-12(8-5-10-15)6-4-7-13(2)9-11-17-14(3)16/h6,9-10H,4-5,7-8,11H2,1-3H3/b12-6+,13-9+
InChIKeyDRXVORUMVXQXGM-IWFZMGPQSA-N
MW238.33 g/mol
LogP3.20
Rot. Bonds8

About [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate

[(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate (PubChem CID 11413731) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate
PubChem CID11413731
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=O
InChIInChI=1S/C14H22O3/c1-12(8-5-10-15)6-4-7-13(2)9-11-17-14(3)16/h6,9-10H,4-5,7-8,11H2,1-3H3/b12-6+,13-9+
InChIKeyDRXVORUMVXQXGM-IWFZMGPQSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate (CID 11413731) is [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=O.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate?
The InChIKey is DRXVORUMVXQXGM-IWFZMGPQSA-N. The full InChI is InChI=1S/C14H22O3/c1-12(8-5-10-15)6-4-7-13(2)9-11-17-14(3)16/h6,9-10H,4-5,7-8,11H2,1-3H3/b12-6+,13-9+.
What are the key properties of [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate?
[(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate has a molecular weight of 238.33 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-10-oxodeca-2,6-dienyl] acetate is sourced from PubChem (CID 11413731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).