[(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate

C13H22O2 — CID 5364574

IUPAC[(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate
SMILESCC/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H22O2/c1-5-11(2)7-6-8-12(3)9-10-15-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b11-7+,12-9+
InChIKeyYLNIWTDNXHQFLP-HNWKWBPYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

About [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate

[(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate (PubChem CID 5364574) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate
PubChem CID5364574
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate
SMILESCC/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H22O2/c1-5-11(2)7-6-8-12(3)9-10-15-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b11-7+,12-9+
InChIKeyYLNIWTDNXHQFLP-HNWKWBPYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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 [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate (CID 5364574) is [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate is CC/C(C)=C/CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate?
The InChIKey is YLNIWTDNXHQFLP-HNWKWBPYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-11(2)7-6-8-12(3)9-10-15-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b11-7+,12-9+.
What are the key properties of [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate?
[(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethylnona-2,6-dienyl] acetate is sourced from PubChem (CID 5364574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).