2,6-dimethylocta-2,5,7-trienyl acetate

C12H18O2 — CID 54275945

IUPAC2,6-dimethylocta-2,5,7-trienyl acetate
SMILESC=CC(C)=CCC=C(C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3
InChIKeyRNKUOBQYBVPNSU-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds5

About 2,6-dimethylocta-2,5,7-trienyl acetate

2,6-dimethylocta-2,5,7-trienyl acetate (PubChem CID 54275945) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,6-dimethylocta-2,5,7-trienyl acetate.

Molecular Properties

Compound Name2,6-dimethylocta-2,5,7-trienyl acetate
PubChem CID54275945
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,6-dimethylocta-2,5,7-trienyl acetate
SMILESC=CC(C)=CCC=C(C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3
InChIKeyRNKUOBQYBVPNSU-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dimethylocta-2,5,7-trienyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Geranyl Acetate
CID 1549026
Hexenyl tiglate, (3Z)-
CID 15461361
2-Hexenyl acetate, (2E)-
CID 2733294
Neryl acetate
CID 1549025
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Geranyl propionate
CID 5355853
2-Heptenyl acetate, (2E)-
CID 5363203
Farnesyl acetate
CID 94403
Geranyl isobutyrate
CID 6086514
trans,trans-Farnesyl acetate
CID 638500

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylocta-2,5,7-trienyl acetate?
The IUPAC name of 2,6-dimethylocta-2,5,7-trienyl acetate (CID 54275945) is 2,6-dimethylocta-2,5,7-trienyl acetate.
What is the SMILES notation for 2,6-dimethylocta-2,5,7-trienyl acetate?
The canonical SMILES for 2,6-dimethylocta-2,5,7-trienyl acetate is C=CC(C)=CCC=C(C)COC(C)=O.
What is the InChIKey of 2,6-dimethylocta-2,5,7-trienyl acetate?
The InChIKey is RNKUOBQYBVPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3.
What are the key properties of 2,6-dimethylocta-2,5,7-trienyl acetate?
2,6-dimethylocta-2,5,7-trienyl acetate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylocta-2,5,7-trienyl acetate is sourced from PubChem (CID 54275945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).