(3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate

C12H18O3 — CID 56609553

IUPAC(3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C=O
InChIInChI=1S/C12H18O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyYODDEHYDMMDDCV-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds6

About (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate

(3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate (PubChem CID 56609553) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate
PubChem CID56609553
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C=O
InChIInChI=1S/C12H18O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyYODDEHYDMMDDCV-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'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 (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate?
The IUPAC name of (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate (CID 56609553) is (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate.
What is the SMILES notation for (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate?
The canonical SMILES for (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate is CC(=O)OCC=C(C)CCC=C(C)C=O.
What is the InChIKey of (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate?
The InChIKey is YODDEHYDMMDDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate?
(3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate is sourced from PubChem (CID 56609553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).