[(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate

C12H20O2 — CID 134919375

IUPAC[(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate
SMILESC=CC/C(OC(C)=O)=C(/C)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-7-8-11(14-10(3)13)9(2)12(4,5)6/h7H,1,8H2,2-6H3/b11-9+
InChIKeyNXMPUMFCXQVROO-PKNBQFBNSA-N
MW196.29 g/mol
LogP3.45
Rot. Bonds3

About [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate

[(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate (PubChem CID 134919375) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate
PubChem CID134919375
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate
SMILESC=CC/C(OC(C)=O)=C(/C)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-7-8-11(14-10(3)13)9(2)12(4,5)6/h7H,1,8H2,2-6H3/b11-9+
InChIKeyNXMPUMFCXQVROO-PKNBQFBNSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.45
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 [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate?
The IUPAC name of [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate (CID 134919375) is [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate.
What is the SMILES notation for [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate?
The canonical SMILES for [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate is C=CC/C(OC(C)=O)=C(/C)C(C)(C)C.
What is the InChIKey of [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate?
The InChIKey is NXMPUMFCXQVROO-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H20O2/c1-7-8-11(14-10(3)13)9(2)12(4,5)6/h7H,1,8H2,2-6H3/b11-9+.
What are the key properties of [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate?
[(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-5,6,6-trimethylhepta-1,4-dien-4-yl] acetate is sourced from PubChem (CID 134919375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).