2,5,7-trimethyloct-6-enyl acetate

C13H24O2 — CID 150545406

IUPAC2,5,7-trimethyloct-6-enyl acetate
SMILESCC(=O)OCC(C)CCC(C)C=C(C)C
InChIInChI=1S/C13H24O2/c1-10(2)8-11(3)6-7-12(4)9-15-13(5)14/h8,11-12H,6-7,9H2,1-5H3
InChIKeyIGTIDBKNQZNSPZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds6

About 2,5,7-trimethyloct-6-enyl acetate

2,5,7-trimethyloct-6-enyl acetate (PubChem CID 150545406) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2,5,7-trimethyloct-6-enyl acetate.

Molecular Properties

Compound Name2,5,7-trimethyloct-6-enyl acetate
PubChem CID150545406
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2,5,7-trimethyloct-6-enyl acetate
SMILESCC(=O)OCC(C)CCC(C)C=C(C)C
InChIInChI=1S/C13H24O2/c1-10(2)8-11(3)6-7-12(4)9-15-13(5)14/h8,11-12H,6-7,9H2,1-5H3
InChIKeyIGTIDBKNQZNSPZ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyloct-6-enyl acetate?
The IUPAC name of 2,5,7-trimethyloct-6-enyl acetate (CID 150545406) is 2,5,7-trimethyloct-6-enyl acetate.
What is the SMILES notation for 2,5,7-trimethyloct-6-enyl acetate?
The canonical SMILES for 2,5,7-trimethyloct-6-enyl acetate is CC(=O)OCC(C)CCC(C)C=C(C)C.
What is the InChIKey of 2,5,7-trimethyloct-6-enyl acetate?
The InChIKey is IGTIDBKNQZNSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-10(2)8-11(3)6-7-12(4)9-15-13(5)14/h8,11-12H,6-7,9H2,1-5H3.
What are the key properties of 2,5,7-trimethyloct-6-enyl acetate?
2,5,7-trimethyloct-6-enyl acetate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyloct-6-enyl acetate is sourced from PubChem (CID 150545406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).