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

C15H26O2 — CID 14195593

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C(C)(C)C
InChIInChI=1S/C15H26O2/c1-12(2)8-7-9-13(3)10-11-17-14(16)15(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyUTLWMCJRQIKLRJ-JLHYYAGUSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds5

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 14195593) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
PubChem CID14195593
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C(C)(C)C
InChIInChI=1S/C15H26O2/c1-12(2)8-7-9-13(3)10-11-17-14(16)15(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyUTLWMCJRQIKLRJ-JLHYYAGUSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Gefarnate
CID 5282182
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate (CID 14195593) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate 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] 2,2-dimethylpropanoate?
The InChIKey is UTLWMCJRQIKLRJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2)8-7-9-13(3)10-11-17-14(16)15(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 5 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 14195593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).