3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate

C15H26O2 — CID 91416966

IUPAC3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/t14-/m0/s1
InChIKeyPEQMAZJTEUEQJP-AWEZNQCLSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

About 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate

3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate (PubChem CID 91416966) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate
PubChem CID91416966
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/t14-/m0/s1
InChIKeyPEQMAZJTEUEQJP-AWEZNQCLSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate (CID 91416966) is 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate?
The InChIKey is PEQMAZJTEUEQJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/t14-/m0/s1.
What are the key properties of 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate?
3,7-dimethylocta-2,6-dienyl (2S)-2-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 3,7-dimethylocta-2,6-dienyl (2S)-2-methylbutanoate is sourced from PubChem (CID 91416966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).