[(4E)-2,7-dimethylocta-4,6-dienyl] propanoate

C13H22O2 — CID 101283049

IUPAC[(4E)-2,7-dimethylocta-4,6-dienyl] propanoate
SMILESCCC(=O)OCC(C)C/C=C/C=C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-12(4)9-7-6-8-11(2)3/h6-8,12H,5,9-10H2,1-4H3/b7-6+
InChIKeyOZEPPRHFKAEXCX-VOTSOKGWSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds6

About [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate

[(4E)-2,7-dimethylocta-4,6-dienyl] propanoate (PubChem CID 101283049) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate.

Molecular Properties

Compound Name[(4E)-2,7-dimethylocta-4,6-dienyl] propanoate
PubChem CID101283049
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(4E)-2,7-dimethylocta-4,6-dienyl] propanoate
SMILESCCC(=O)OCC(C)C/C=C/C=C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-12(4)9-7-6-8-11(2)3/h6-8,12H,5,9-10H2,1-4H3/b7-6+
InChIKeyOZEPPRHFKAEXCX-VOTSOKGWSA-N
XLogP3.49
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 ≤ 53.49
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

[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate
CID 101283020
2-methylhexyl propanoate
CID 14933483
(2-methyl-3-oxobutyl) propanoate
CID 87670763
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
2-methylhex-5-enyl propanoate
CID 139914758
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
CID 88840952
[(3E,5E)-2,4-dimethylocta-3,5-dienyl] propanoate
CID 101283001
(3-hydroxy-2-methylbutyl) propanoate
CID 54448518
silylmethyl propanoate
CID 152513576
2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate
CID 145115556
(2-hydroxy-2-sulfanylethyl) propanoate
CID 87972753
2-(ethylamino)propyl propanoate
CID 153018782

Frequently Asked Questions

What is the IUPAC name of [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate?
The IUPAC name of [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate (CID 101283049) is [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate.
What is the SMILES notation for [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate?
The canonical SMILES for [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate is CCC(=O)OCC(C)C/C=C/C=C(C)C.
What is the InChIKey of [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate?
The InChIKey is OZEPPRHFKAEXCX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-10-12(4)9-7-6-8-11(2)3/h6-8,12H,5,9-10H2,1-4H3/b7-6+.
What are the key properties of [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate?
[(4E)-2,7-dimethylocta-4,6-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2,7-dimethylocta-4,6-dienyl] propanoate is sourced from PubChem (CID 101283049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).