[2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate

C10H15ClO4 — CID 137350237

IUPAC[2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate
SMILESC=CC(Cl)C(COC(C)=O)COC(C)=O
InChIInChI=1S/C10H15ClO4/c1-4-10(11)9(5-14-7(2)12)6-15-8(3)13/h4,9-10H,1,5-6H2,2-3H3
InChIKeyDOMGQBBJTYSCBK-UHFFFAOYSA-N
MW234.68 g/mol
LogP1.52
Rot. Bonds6

About [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate

[2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate (PubChem CID 137350237) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate
PubChem CID137350237
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name[2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate
SMILESC=CC(Cl)C(COC(C)=O)COC(C)=O
InChIInChI=1S/C10H15ClO4/c1-4-10(11)9(5-14-7(2)12)6-15-8(3)13/h4,9-10H,1,5-6H2,2-3H3
InChIKeyDOMGQBBJTYSCBK-UHFFFAOYSA-N
XLogP1.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate (CID 137350237) is [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate is C=CC(Cl)C(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate?
The InChIKey is DOMGQBBJTYSCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-4-10(11)9(5-14-7(2)12)6-15-8(3)13/h4,9-10H,1,5-6H2,2-3H3.
What are the key properties of [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate?
[2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate has a molecular weight of 234.68 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-chloropent-4-enyl] acetate is sourced from PubChem (CID 137350237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).