[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate

C13H22O2 — CID 101283062

IUPAC[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate
SMILESC/C=C/CC(C)C(C)/C=C/OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-8-11(3)12(4)9-10-15-13(14)6-2/h5,7,9-12H,6,8H2,1-4H3/b7-5+,10-9+
InChIKeyWLWDUEKSGZFTPR-GLVZAGOZSA-N
MW210.32 g/mol
LogP3.69
Rot. Bonds6

About [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate

[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate (PubChem CID 101283062) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate.

Molecular Properties

Compound Name[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate
PubChem CID101283062
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate
SMILESC/C=C/CC(C)C(C)/C=C/OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-8-11(3)12(4)9-10-15-13(14)6-2/h5,7,9-12H,6,8H2,1-4H3/b7-5+,10-9+
InChIKeyWLWDUEKSGZFTPR-GLVZAGOZSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1E,5E)-4,7-dimethylocta-1,5-dienyl] propanoate
CID 101283488
[(1E)-4,5-dimethylocta-1,7-dienyl] propanoate
CID 101283460
[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate
CID 101283450
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate
CID 101283440
4-methyloct-6-en-3-one
CID 73301984
[(3E,6E)-2,5-dimethylocta-3,6-dienyl] propanoate
CID 101283017
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
ethane;(E)-N,3,4-trimethyloct-6-enamide
CID 144600492
(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one
CID 90350771
[(E)-3,4-dimethyloct-6-enyl] 2-methylpropanoate
CID 6366382

Frequently Asked Questions

What is the IUPAC name of [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate?
The IUPAC name of [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate (CID 101283062) is [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate.
What is the SMILES notation for [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate?
The canonical SMILES for [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate is C/C=C/CC(C)C(C)/C=C/OC(=O)CC.
What is the InChIKey of [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate?
The InChIKey is WLWDUEKSGZFTPR-GLVZAGOZSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-8-11(3)12(4)9-10-15-13(14)6-2/h5,7,9-12H,6,8H2,1-4H3/b7-5+,10-9+.
What are the key properties of [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate?
[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate is sourced from PubChem (CID 101283062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).