[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate

C15H24O2 — CID 6437404

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C=C(C)C
InChIInChI=1S/C15H24O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,11H,6,8,10H2,1-5H3/b14-9+
InChIKeySSTYFRKINRGOEX-NTEUORMPSA-N
MW236.35 g/mol
LogP4.19
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate (PubChem CID 6437404) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate
PubChem CID6437404
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C=C(C)C
InChIInChI=1S/C15H24O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,11H,6,8,10H2,1-5H3/b14-9+
InChIKeySSTYFRKINRGOEX-NTEUORMPSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate (CID 6437404) is [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate is CC(C)=CCC/C(C)=C/COC(=O)C=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate?
The InChIKey is SSTYFRKINRGOEX-NTEUORMPSA-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/h7,9,11H,6,8,10H2,1-5H3/b14-9+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate has a molecular weight of 236.35 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-2-enoate is sourced from PubChem (CID 6437404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).