[(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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Related Compounds

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Geranyl propionate
CID 5355853
Farnesyl acetate
CID 94403

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).