2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate

C13H22O2 — CID 86042257

IUPAC2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate
SMILESCC(C)=CCCC(C)=COC(=O)C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)7-6-8-12(5)9-15-13(14)11(3)4/h7,9,11H,6,8H2,1-5H3
InChIKeyKFZLFDVDGSIFBH-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.84
Rot. Bonds5

About 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate

2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate (PubChem CID 86042257) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate.

Molecular Properties

Compound Name2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate
PubChem CID86042257
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate
SMILESCC(C)=CCCC(C)=COC(=O)C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)7-6-8-12(5)9-15-13(14)11(3)4/h7,9,11H,6,8H2,1-5H3
InChIKeyKFZLFDVDGSIFBH-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate?
The IUPAC name of 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate (CID 86042257) is 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate.
What is the SMILES notation for 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate?
The canonical SMILES for 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate is CC(C)=CCCC(C)=COC(=O)C(C)C.
What is the InChIKey of 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate?
The InChIKey is KFZLFDVDGSIFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)7-6-8-12(5)9-15-13(14)11(3)4/h7,9,11H,6,8H2,1-5H3.
What are the key properties of 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate?
2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate has a molecular weight of 210.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate is sourced from PubChem (CID 86042257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).