methyl 2-acetyl-2-chloro-5-methylhex-5-enoate

C10H15ClO3 — CID 71411876

IUPACmethyl 2-acetyl-2-chloro-5-methylhex-5-enoate
SMILESC=C(C)CCC(Cl)(C(C)=O)C(=O)OC
InChIInChI=1S/C10H15ClO3/c1-7(2)5-6-10(11,8(3)12)9(13)14-4/h1,5-6H2,2-4H3
InChIKeyGOXVQLIEZHYRHL-UHFFFAOYSA-N
MW218.68 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-acetyl-2-chloro-5-methylhex-5-enoate

methyl 2-acetyl-2-chloro-5-methylhex-5-enoate (PubChem CID 71411876) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is methyl 2-acetyl-2-chloro-5-methylhex-5-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-2-chloro-5-methylhex-5-enoate
PubChem CID71411876
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-acetyl-2-chloro-5-methylhex-5-enoate
SMILESC=C(C)CCC(Cl)(C(C)=O)C(=O)OC
InChIInChI=1S/C10H15ClO3/c1-7(2)5-6-10(11,8(3)12)9(13)14-4/h1,5-6H2,2-4H3
InChIKeyGOXVQLIEZHYRHL-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-2-chloro-5-methylhex-5-enoate?
The IUPAC name of methyl 2-acetyl-2-chloro-5-methylhex-5-enoate (CID 71411876) is methyl 2-acetyl-2-chloro-5-methylhex-5-enoate.
What is the SMILES notation for methyl 2-acetyl-2-chloro-5-methylhex-5-enoate?
The canonical SMILES for methyl 2-acetyl-2-chloro-5-methylhex-5-enoate is C=C(C)CCC(Cl)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-2-chloro-5-methylhex-5-enoate?
The InChIKey is GOXVQLIEZHYRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-7(2)5-6-10(11,8(3)12)9(13)14-4/h1,5-6H2,2-4H3.
What are the key properties of methyl 2-acetyl-2-chloro-5-methylhex-5-enoate?
methyl 2-acetyl-2-chloro-5-methylhex-5-enoate has a molecular weight of 218.68 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-2-chloro-5-methylhex-5-enoate is sourced from PubChem (CID 71411876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).