[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate

C13H22O2 — CID 101283434

IUPAC[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate
SMILESC=CC(C)/C=C/C(C)CCOC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-11(3)7-8-12(4)9-10-15-13(14)6-2/h5,7-8,11-12H,1,6,9-10H2,2-4H3/b8-7+
InChIKeyXQWSKKLEYMORRZ-BQYQJAHWSA-N
MW210.32 g/mol
LogP3.34
Rot. Bonds7

About [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate

[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate (PubChem CID 101283434) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate.

Molecular Properties

Compound Name[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate
PubChem CID101283434
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate
SMILESC=CC(C)/C=C/C(C)CCOC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-11(3)7-8-12(4)9-10-15-13(14)6-2/h5,7-8,11-12H,1,6,9-10H2,2-4H3/b8-7+
InChIKeyXQWSKKLEYMORRZ-BQYQJAHWSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3E,6E)-2,5-dimethylocta-3,6-dienyl] propanoate
CID 101283017
[(3R)-3-fluorobutyl] propanoate
CID 163735225
[(3S)-3-methoxybutyl] propanoate
CID 102330926
[(3E)-4,6-dimethylocta-3,7-dienyl] propanoate
CID 101283482
chloroethene;propyl propanoate
CID 174975426
3-(2-oxoethyl)hexyl propanoate
CID 88531012
3-carbonochloridoyloxybutyl propanoate
CID 154944662
3-formylhexyl propanoate
CID 123908121
2-methylhex-5-enyl propanoate
CID 139914758
bis(3-methylpentyl) pentanedioate
CID 91706840
[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate
CID 101283440
(3-amino-3-oxopropyl) propanoate
CID 54518941

Frequently Asked Questions

What is the IUPAC name of [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate?
The IUPAC name of [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate (CID 101283434) is [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate.
What is the SMILES notation for [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate?
The canonical SMILES for [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate is C=CC(C)/C=C/C(C)CCOC(=O)CC.
What is the InChIKey of [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate?
The InChIKey is XQWSKKLEYMORRZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-11(3)7-8-12(4)9-10-15-13(14)6-2/h5,7-8,11-12H,1,6,9-10H2,2-4H3/b8-7+.
What are the key properties of [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate?
[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-3,6-dimethylocta-4,7-dienyl] propanoate is sourced from PubChem (CID 101283434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).