[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate

C13H22O2 — CID 101283079

IUPAC[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate
SMILESCCC/C(C)=C/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-11(3)10-12(4)8-9-15-13(14)6-2/h8,10H,5-7,9H2,1-4H3/b11-10+,12-8+
InChIKeyOCDPTASVOJOMQR-HKCCEGKBSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

About [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate

[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate (PubChem CID 101283079) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate.

Molecular Properties

Compound Name[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate
PubChem CID101283079
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate
SMILESCCC/C(C)=C/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-11(3)10-12(4)8-9-15-13(14)6-2/h8,10H,5-7,9H2,1-4H3/b11-10+,12-8+
InChIKeyOCDPTASVOJOMQR-HKCCEGKBSA-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
CID 146216389
[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
CID 87130548
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590
[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
CID 101283081
propan-2-one;prop-2-enyl propanoate
CID 174904905
(5E,9Z)-6,10,14-trimethylheptadeca-5,9,13-trien-2-one
CID 162428625
[(2E,4E)-4-methylhexa-2,4-dienyl] propanoate
CID 15624868
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
azane;prop-2-enyl propanoate
CID 87729437
ethyl butanoate;ethyl propanoate
CID 159309203
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
CID 154630188
butyl (E)-6-methylnon-5-enoate
CID 88848772

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate?
The IUPAC name of [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate (CID 101283079) is [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate.
What is the SMILES notation for [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate?
The canonical SMILES for [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate is CCC/C(C)=C/C(C)=C/COC(=O)CC.
What is the InChIKey of [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate?
The InChIKey is OCDPTASVOJOMQR-HKCCEGKBSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-11(3)10-12(4)8-9-15-13(14)6-2/h8,10H,5-7,9H2,1-4H3/b11-10+,12-8+.
What are the key properties of [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate?
[(2E,4E)-3,5-dimethylocta-2,4-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 [(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate is sourced from PubChem (CID 101283079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).