[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate

C12H19ClO2 — CID 6537011

IUPAC[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate
SMILESC=C(C)C(Cl)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C12H19ClO2/c1-9(2)12(13)6-5-10(3)7-8-15-11(4)14/h7,12H,1,5-6,8H2,2-4H3/b10-7+
InChIKeyWPMFOBQJRQAIKY-JXMROGBWSA-N
MW230.73 g/mol
LogP3.46
Rot. Bonds6

About [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate

[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate (PubChem CID 6537011) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate
PubChem CID6537011
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate
SMILESC=C(C)C(Cl)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C12H19ClO2/c1-9(2)12(13)6-5-10(3)7-8-15-11(4)14/h7,12H,1,5-6,8H2,2-4H3/b10-7+
InChIKeyWPMFOBQJRQAIKY-JXMROGBWSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate 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)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate?
The IUPAC name of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate (CID 6537011) is [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate.
What is the SMILES notation for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate?
The canonical SMILES for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate is C=C(C)C(Cl)CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate?
The InChIKey is WPMFOBQJRQAIKY-JXMROGBWSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-9(2)12(13)6-5-10(3)7-8-15-11(4)14/h7,12H,1,5-6,8H2,2-4H3/b10-7+.
What are the key properties of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate?
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate has a molecular weight of 230.73 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] acetate is sourced from PubChem (CID 6537011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).