2,6-dimethylhepta-2,5-dien-4-yl acetate

C11H18O2 — CID 3085759

IUPAC2,6-dimethylhepta-2,5-dien-4-yl acetate
SMILESCC(=O)OC(C=C(C)C)C=C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h6-7,11H,1-5H3
InChIKeyRKHJPQZCUGVDID-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds3

About 2,6-dimethylhepta-2,5-dien-4-yl acetate

2,6-dimethylhepta-2,5-dien-4-yl acetate (PubChem CID 3085759) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,6-dimethylhepta-2,5-dien-4-yl acetate.

Molecular Properties

Compound Name2,6-dimethylhepta-2,5-dien-4-yl acetate
PubChem CID3085759
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,6-dimethylhepta-2,5-dien-4-yl acetate
SMILESCC(=O)OC(C=C(C)C)C=C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h6-7,11H,1-5H3
InChIKeyRKHJPQZCUGVDID-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dimethylhepta-2,5-dien-4-yl 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

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate
CID 101266681
[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
CID 18359389
propan-2-yl acetate;hydrochloride
CID 87336432
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
CID 88701482
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-2,5-dien-4-yl acetate?
The IUPAC name of 2,6-dimethylhepta-2,5-dien-4-yl acetate (CID 3085759) is 2,6-dimethylhepta-2,5-dien-4-yl acetate.
What is the SMILES notation for 2,6-dimethylhepta-2,5-dien-4-yl acetate?
The canonical SMILES for 2,6-dimethylhepta-2,5-dien-4-yl acetate is CC(=O)OC(C=C(C)C)C=C(C)C.
What is the InChIKey of 2,6-dimethylhepta-2,5-dien-4-yl acetate?
The InChIKey is RKHJPQZCUGVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h6-7,11H,1-5H3.
What are the key properties of 2,6-dimethylhepta-2,5-dien-4-yl acetate?
2,6-dimethylhepta-2,5-dien-4-yl acetate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-2,5-dien-4-yl acetate is sourced from PubChem (CID 3085759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).