[(E)-2,6-dimethyloct-6-en-2-yl] acetate

C12H22O2 — CID 6365699

IUPAC[(E)-2,6-dimethyloct-6-en-2-yl] acetate
SMILESC/C=C(\C)CCCC(C)(C)OC(C)=O
InChIInChI=1S/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,7-9H2,1-5H3/b10-6+
InChIKeyXSRPTQWSAJWCQZ-UXBLZVDNSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds5

About [(E)-2,6-dimethyloct-6-en-2-yl] acetate

[(E)-2,6-dimethyloct-6-en-2-yl] acetate (PubChem CID 6365699) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(E)-2,6-dimethyloct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-2,6-dimethyloct-6-en-2-yl] acetate
PubChem CID6365699
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(E)-2,6-dimethyloct-6-en-2-yl] acetate
SMILESC/C=C(\C)CCCC(C)(C)OC(C)=O
InChIInChI=1S/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,7-9H2,1-5H3/b10-6+
InChIKeyXSRPTQWSAJWCQZ-UXBLZVDNSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
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 [(E)-2,6-dimethyloct-6-en-2-yl] acetate?
The IUPAC name of [(E)-2,6-dimethyloct-6-en-2-yl] acetate (CID 6365699) is [(E)-2,6-dimethyloct-6-en-2-yl] acetate.
What is the SMILES notation for [(E)-2,6-dimethyloct-6-en-2-yl] acetate?
The canonical SMILES for [(E)-2,6-dimethyloct-6-en-2-yl] acetate is C/C=C(\C)CCCC(C)(C)OC(C)=O.
What is the InChIKey of [(E)-2,6-dimethyloct-6-en-2-yl] acetate?
The InChIKey is XSRPTQWSAJWCQZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,7-9H2,1-5H3/b10-6+.
What are the key properties of [(E)-2,6-dimethyloct-6-en-2-yl] acetate?
[(E)-2,6-dimethyloct-6-en-2-yl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,6-dimethyloct-6-en-2-yl] acetate is sourced from PubChem (CID 6365699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).