[(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate

C15H24O2 — CID 177429406

IUPAC[(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate
SMILESCC(C)=C/C=C/C(C)=C\COC(=O)CC(C)C
InChIInChI=1S/C15H24O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h6-9,13H,10-11H2,1-5H3/b8-6+,14-9-
InChIKeyRDYBOEUVNHYNOV-SUGUTGAESA-N
MW236.35 g/mol
LogP4.04
Rot. Bonds6

About [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate

[(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate (PubChem CID 177429406) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate
PubChem CID177429406
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate
SMILESCC(C)=C/C=C/C(C)=C\COC(=O)CC(C)C
InChIInChI=1S/C15H24O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h6-9,13H,10-11H2,1-5H3/b8-6+,14-9-
InChIKeyRDYBOEUVNHYNOV-SUGUTGAESA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate?
The IUPAC name of [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate (CID 177429406) is [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate.
What is the SMILES notation for [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate?
The canonical SMILES for [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate is CC(C)=C/C=C/C(C)=C\COC(=O)CC(C)C.
What is the InChIKey of [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate?
The InChIKey is RDYBOEUVNHYNOV-SUGUTGAESA-N. The full InChI is InChI=1S/C15H24O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h6-9,13H,10-11H2,1-5H3/b8-6+,14-9-.
What are the key properties of [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate?
[(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate is sourced from PubChem (CID 177429406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).