2,5-dimethylocta-2,4,6-trienyl acetate

C12H18O2 — CID 122552471

IUPAC2,5-dimethylocta-2,4,6-trienyl acetate
SMILESCC=CC(C)=CC=C(C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-5-6-10(2)7-8-11(3)9-14-12(4)13/h5-8H,9H2,1-4H3
InChIKeyXKEFTUYTAKODMF-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds4

About 2,5-dimethylocta-2,4,6-trienyl acetate

2,5-dimethylocta-2,4,6-trienyl acetate (PubChem CID 122552471) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,5-dimethylocta-2,4,6-trienyl acetate.

Molecular Properties

Compound Name2,5-dimethylocta-2,4,6-trienyl acetate
PubChem CID122552471
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,5-dimethylocta-2,4,6-trienyl acetate
SMILESCC=CC(C)=CC=C(C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-5-6-10(2)7-8-11(3)9-14-12(4)13/h5-8H,9H2,1-4H3
InChIKeyXKEFTUYTAKODMF-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'polyene', 'substructure': 'N/A'}

Analyze 2,5-dimethylocta-2,4,6-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

(4E,6Z)-2,5-dimethylocta-2,4,6-triene
CID 124560377
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
methanol;2-oxopropyl acetate
CID 174729097
2-oxopropyl acetate;bis(vanadium)
CID 175077929
(3E,5Z,7Z)-6-methylnona-1,3,5,7-tetraen-3-amine
CID 143332399
ethane;(2E,4Z,6E)-2-fluoro-5-methylocta-2,4,6-triene
CID 144635902
(1E,3Z,5Z)-4-methylhepta-1,3,5-trien-1-amine
CID 88966128
acetyloxymethyl acetate;azane
CID 172795061
(2E,4E,6E)-2-[(2E)-2,5-dimethylhexa-2,4-dienoxy]-5,6,9-trimethyldeca-2,4,6,8-tetraene
CID 155049723

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylocta-2,4,6-trienyl acetate?
The IUPAC name of 2,5-dimethylocta-2,4,6-trienyl acetate (CID 122552471) is 2,5-dimethylocta-2,4,6-trienyl acetate.
What is the SMILES notation for 2,5-dimethylocta-2,4,6-trienyl acetate?
The canonical SMILES for 2,5-dimethylocta-2,4,6-trienyl acetate is CC=CC(C)=CC=C(C)COC(C)=O.
What is the InChIKey of 2,5-dimethylocta-2,4,6-trienyl acetate?
The InChIKey is XKEFTUYTAKODMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-6-10(2)7-8-11(3)9-14-12(4)13/h5-8H,9H2,1-4H3.
What are the key properties of 2,5-dimethylocta-2,4,6-trienyl acetate?
2,5-dimethylocta-2,4,6-trienyl acetate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylocta-2,4,6-trienyl acetate is sourced from PubChem (CID 122552471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).