(1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate

C11H15ClO4 — CID 173415380

IUPAC(1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate
SMILESC=CC=C(C)C(OC(C)=O)C(Cl)OC(C)=O
InChIInChI=1S/C11H15ClO4/c1-5-6-7(2)10(15-8(3)13)11(12)16-9(4)14/h5-6,10-11H,1H2,2-4H3
InChIKeyMUBQTZFKGBFVPT-UHFFFAOYSA-N
MW246.69 g/mol
LogP2.18
Rot. Bonds5

About (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate

(1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate (PubChem CID 173415380) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate
PubChem CID173415380
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name(1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate
SMILESC=CC=C(C)C(OC(C)=O)C(Cl)OC(C)=O
InChIInChI=1S/C11H15ClO4/c1-5-6-7(2)10(15-8(3)13)11(12)16-9(4)14/h5-6,10-11H,1H2,2-4H3
InChIKeyMUBQTZFKGBFVPT-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) 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 (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate?
The IUPAC name of (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate (CID 173415380) is (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate.
What is the SMILES notation for (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate?
The canonical SMILES for (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate is C=CC=C(C)C(OC(C)=O)C(Cl)OC(C)=O.
What is the InChIKey of (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate?
The InChIKey is MUBQTZFKGBFVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-5-6-7(2)10(15-8(3)13)11(12)16-9(4)14/h5-6,10-11H,1H2,2-4H3.
What are the key properties of (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate?
(1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate has a molecular weight of 246.69 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate is sourced from PubChem (CID 173415380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).