3,3,6-trimethylhepta-1,5-dien-4-yl acetate

C12H20O2 — CID 524254

IUPAC3,3,6-trimethylhepta-1,5-dien-4-yl acetate
SMILESC=CC(C)(C)C(C=C(C)C)OC(C)=O
InChIInChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3
InChIKeyNGIKFWJEQGLTBM-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds4

About 3,3,6-trimethylhepta-1,5-dien-4-yl acetate

3,3,6-trimethylhepta-1,5-dien-4-yl acetate (PubChem CID 524254) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,3,6-trimethylhepta-1,5-dien-4-yl acetate.

Molecular Properties

Compound Name3,3,6-trimethylhepta-1,5-dien-4-yl acetate
PubChem CID524254
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,3,6-trimethylhepta-1,5-dien-4-yl acetate
SMILESC=CC(C)(C)C(C=C(C)C)OC(C)=O
InChIInChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3
InChIKeyNGIKFWJEQGLTBM-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
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 3,3,6-trimethylhepta-1,5-dien-4-yl acetate?
The IUPAC name of 3,3,6-trimethylhepta-1,5-dien-4-yl acetate (CID 524254) is 3,3,6-trimethylhepta-1,5-dien-4-yl acetate.
What is the SMILES notation for 3,3,6-trimethylhepta-1,5-dien-4-yl acetate?
The canonical SMILES for 3,3,6-trimethylhepta-1,5-dien-4-yl acetate is C=CC(C)(C)C(C=C(C)C)OC(C)=O.
What is the InChIKey of 3,3,6-trimethylhepta-1,5-dien-4-yl acetate?
The InChIKey is NGIKFWJEQGLTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3.
What are the key properties of 3,3,6-trimethylhepta-1,5-dien-4-yl acetate?
3,3,6-trimethylhepta-1,5-dien-4-yl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethylhepta-1,5-dien-4-yl acetate is sourced from PubChem (CID 524254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).