[(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate

C9H14O3 — CID 134856872

IUPAC[(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate
SMILESC=C(C)/C(C)=C/COC(=O)OC
InChIInChI=1S/C9H14O3/c1-7(2)8(3)5-6-12-9(10)11-4/h5H,1,6H2,2-4H3/b8-5+
InChIKeyCNZUCEHWYMZKIM-VMPITWQZSA-N
MW170.21 g/mol
LogP2.29
Rot. Bonds3

About [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate

[(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate (PubChem CID 134856872) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate
PubChem CID134856872
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate
SMILESC=C(C)/C(C)=C/COC(=O)OC
InChIInChI=1S/C9H14O3/c1-7(2)8(3)5-6-12-9(10)11-4/h5H,1,6H2,2-4H3/b8-5+
InChIKeyCNZUCEHWYMZKIM-VMPITWQZSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate?
The IUPAC name of [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate (CID 134856872) is [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate.
What is the SMILES notation for [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate?
The canonical SMILES for [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate is C=C(C)/C(C)=C/COC(=O)OC.
What is the InChIKey of [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate?
The InChIKey is CNZUCEHWYMZKIM-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)8(3)5-6-12-9(10)11-4/h5H,1,6H2,2-4H3/b8-5+.
What are the key properties of [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate?
[(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,4-dimethylpenta-2,4-dienyl] methyl carbonate is sourced from PubChem (CID 134856872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).