3,7-dimethyloct-6-enyl 2-oxopropanoate

C13H22O3 — CID 12965181

IUPAC3,7-dimethyloct-6-enyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C13H22O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11H,5,7-9H2,1-4H3
InChIKeyPLCACGAOUFEMJS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds7

About 3,7-dimethyloct-6-enyl 2-oxopropanoate

3,7-dimethyloct-6-enyl 2-oxopropanoate (PubChem CID 12965181) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-oxopropanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-oxopropanoate
PubChem CID12965181
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3,7-dimethyloct-6-enyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C13H22O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11H,5,7-9H2,1-4H3
InChIKeyPLCACGAOUFEMJS-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-oxopropanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-oxopropanoate (CID 12965181) is 3,7-dimethyloct-6-enyl 2-oxopropanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-oxopropanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-oxopropanoate is CC(=O)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-oxopropanoate?
The InChIKey is PLCACGAOUFEMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11H,5,7-9H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-oxopropanoate?
3,7-dimethyloct-6-enyl 2-oxopropanoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2-oxopropanoate is sourced from PubChem (CID 12965181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).