[(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate

C13H22O2 — CID 6434672

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

About [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate

[(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate (PubChem CID 6434672) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate.

Molecular Properties

Compound Name[(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate
PubChem CID6434672
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate
SMILESC=CC(C)(CC/C=C(\C)CC)OC(C)=O
InChIInChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h7,9H,2,6,8,10H2,1,3-5H3/b11-9+
InChIKeyIVSZEHYDOLAREK-PKNBQFBNSA-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 [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
The IUPAC name of [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate (CID 6434672) is [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate.
What is the SMILES notation for [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
The canonical SMILES for [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate is C=CC(C)(CC/C=C(\C)CC)OC(C)=O.
What is the InChIKey of [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
The InChIKey is IVSZEHYDOLAREK-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h7,9H,2,6,8,10H2,1,3-5H3/b11-9+.
What are the key properties of [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
[(6E)-3,7-dimethylnona-1,6-dien-3-yl] 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 [(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate is sourced from PubChem (CID 6434672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).