(6-chloro-3-methylhexa-2,4-dienyl) acetate

C9H13ClO2 — CID 156769956

IUPAC(6-chloro-3-methylhexa-2,4-dienyl) acetate
SMILESCC(=O)OCC=C(C)C=CCCl
InChIInChI=1S/C9H13ClO2/c1-8(4-3-6-10)5-7-12-9(2)11/h3-5H,6-7H2,1-2H3
InChIKeyLMFJKQXAHZGLPL-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.29
Rot. Bonds4

About (6-chloro-3-methylhexa-2,4-dienyl) acetate

(6-chloro-3-methylhexa-2,4-dienyl) acetate (PubChem CID 156769956) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (6-chloro-3-methylhexa-2,4-dienyl) acetate.

Molecular Properties

Compound Name(6-chloro-3-methylhexa-2,4-dienyl) acetate
PubChem CID156769956
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(6-chloro-3-methylhexa-2,4-dienyl) acetate
SMILESCC(=O)OCC=C(C)C=CCCl
InChIInChI=1S/C9H13ClO2/c1-8(4-3-6-10)5-7-12-9(2)11/h3-5H,6-7H2,1-2H3
InChIKeyLMFJKQXAHZGLPL-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-methylhexa-2,4-dienyl) acetate?
The IUPAC name of (6-chloro-3-methylhexa-2,4-dienyl) acetate (CID 156769956) is (6-chloro-3-methylhexa-2,4-dienyl) acetate.
What is the SMILES notation for (6-chloro-3-methylhexa-2,4-dienyl) acetate?
The canonical SMILES for (6-chloro-3-methylhexa-2,4-dienyl) acetate is CC(=O)OCC=C(C)C=CCCl.
What is the InChIKey of (6-chloro-3-methylhexa-2,4-dienyl) acetate?
The InChIKey is LMFJKQXAHZGLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-8(4-3-6-10)5-7-12-9(2)11/h3-5H,6-7H2,1-2H3.
What are the key properties of (6-chloro-3-methylhexa-2,4-dienyl) acetate?
(6-chloro-3-methylhexa-2,4-dienyl) acetate has a molecular weight of 188.65 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-methylhexa-2,4-dienyl) acetate is sourced from PubChem (CID 156769956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).