[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate

C12H18O3 — CID 15139932

IUPAC[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)C(=O)CC=C(C)C
InChIInChI=1S/C12H18O3/c1-9(2)5-6-12(14)10(3)7-8-15-11(4)13/h5,7H,6,8H2,1-4H3/b10-7+
InChIKeyUBGDUCGBGYILTH-JXMROGBWSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds5

About [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate

[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate (PubChem CID 15139932) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate
PubChem CID15139932
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)C(=O)CC=C(C)C
InChIInChI=1S/C12H18O3/c1-9(2)5-6-12(14)10(3)7-8-15-11(4)13/h5,7H,6,8H2,1-4H3/b10-7+
InChIKeyUBGDUCGBGYILTH-JXMROGBWSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate?
The IUPAC name of [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate (CID 15139932) is [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)C(=O)CC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate?
The InChIKey is UBGDUCGBGYILTH-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)5-6-12(14)10(3)7-8-15-11(4)13/h5,7H,6,8H2,1-4H3/b10-7+.
What are the key properties of [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate?
[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate is sourced from PubChem (CID 15139932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).