2,7-dimethylocta-2,6-dienyl 3-methylbutanoate

C15H26O2 — CID 163013696

IUPAC2,7-dimethylocta-2,6-dienyl 3-methylbutanoate
SMILESCC(C)=CCCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-12(2)8-6-7-9-14(5)11-17-15(16)10-13(3)4/h8-9,13H,6-7,10-11H2,1-5H3
InChIKeyVKULUTKCTSMXPO-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

About 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate

2,7-dimethylocta-2,6-dienyl 3-methylbutanoate (PubChem CID 163013696) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate.

Molecular Properties

Compound Name2,7-dimethylocta-2,6-dienyl 3-methylbutanoate
PubChem CID163013696
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2,7-dimethylocta-2,6-dienyl 3-methylbutanoate
SMILESCC(C)=CCCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-12(2)8-6-7-9-14(5)11-17-15(16)10-13(3)4/h8-9,13H,6-7,10-11H2,1-5H3
InChIKeyVKULUTKCTSMXPO-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate?
The IUPAC name of 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate (CID 163013696) is 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate.
What is the SMILES notation for 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate?
The canonical SMILES for 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate is CC(C)=CCCC=C(C)COC(=O)CC(C)C.
What is the InChIKey of 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate?
The InChIKey is VKULUTKCTSMXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2)8-6-7-9-14(5)11-17-15(16)10-13(3)4/h8-9,13H,6-7,10-11H2,1-5H3.
What are the key properties of 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate?
2,7-dimethylocta-2,6-dienyl 3-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylocta-2,6-dienyl 3-methylbutanoate is sourced from PubChem (CID 163013696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).