[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate

C12H20O2 — CID 24796076

IUPAC[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate
SMILESCC(=O)OC/C(=C/C=C(C)C)C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6-7,10H,8H2,1-5H3/b12-7-
InChIKeyFJVNLGBXYSHUGD-GHXNOFRVSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds4

About [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate

[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate (PubChem CID 24796076) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate
PubChem CID24796076
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate
SMILESCC(=O)OC/C(=C/C=C(C)C)C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6-7,10H,8H2,1-5H3/b12-7-
InChIKeyFJVNLGBXYSHUGD-GHXNOFRVSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate?
The IUPAC name of [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate (CID 24796076) is [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate.
What is the SMILES notation for [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate?
The canonical SMILES for [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate is CC(=O)OC/C(=C/C=C(C)C)C(C)C.
What is the InChIKey of [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate?
The InChIKey is FJVNLGBXYSHUGD-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6-7,10H,8H2,1-5H3/b12-7-.
What are the key properties of [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate?
[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] 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 [(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienyl] acetate is sourced from PubChem (CID 24796076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).