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

C13H22O2 — CID 101283444

IUPAC[(3E)-3,7-dimethylocta-3,6-dienyl] propanoate
SMILESCCC(=O)OCC/C(C)=C/CC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7-8H,5-6,9-10H2,1-4H3/b12-8+
InChIKeyOSOIIKHAUVFIDN-XYOKQWHBSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

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

[(3E)-3,7-dimethylocta-3,6-dienyl] propanoate (PubChem CID 101283444) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate.

Molecular Properties

Compound Name[(3E)-3,7-dimethylocta-3,6-dienyl] propanoate
PubChem CID101283444
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(3E)-3,7-dimethylocta-3,6-dienyl] propanoate
SMILESCCC(=O)OCC/C(C)=C/CC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7-8H,5-6,9-10H2,1-4H3/b12-8+
InChIKeyOSOIIKHAUVFIDN-XYOKQWHBSA-N
XLogP3.63
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 ≤ 53.63
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

[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
CID 146216389
(5E)-5,9-dimethyldeca-5,8-dien-2-one
CID 5369930
(3-amino-3-oxopropyl) propanoate
CID 54518941
methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
CID 160585097
2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid
CID 160909322
acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate
CID 159355662
2-chloroethyl 3-propanoyloxypropanoate
CID 173277422
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
14-propanoyloxytetradecyl propanoate
CID 100931915
2-aminoethyl propanoate;cyclopropane
CID 174936306
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590

Frequently Asked Questions

What is the IUPAC name of [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate?
The IUPAC name of [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate (CID 101283444) is [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate.
What is the SMILES notation for [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate?
The canonical SMILES for [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate is CCC(=O)OCC/C(C)=C/CC=C(C)C.
What is the InChIKey of [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate?
The InChIKey is OSOIIKHAUVFIDN-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7-8H,5-6,9-10H2,1-4H3/b12-8+.
What are the key properties of [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate?
[(3E)-3,7-dimethylocta-3,6-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3,7-dimethylocta-3,6-dienyl] propanoate is sourced from PubChem (CID 101283444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).