[(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate

C13H22O2 — CID 5365982

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

About [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate

[(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate (PubChem CID 5365982) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate
PubChem CID5365982
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate
SMILESCCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
InChIKeyBYCHQEILESTMQU-XFXZXTDPSA-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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Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate (CID 5365982) is [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate is CCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate?
The InChIKey is BYCHQEILESTMQU-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate?
[(2Z)-3,7-dimethylocta-2,6-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 [(2Z)-3,7-dimethylocta-2,6-dienyl] propanoate is sourced from PubChem (CID 5365982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).