2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate

C13H21ClO5 — CID 20643741

About 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate

2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate (PubChem CID 20643741) has the molecular formula C13H21ClO5 and a molecular weight of 292.76 g/mol. Its IUPAC name is 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 20643741
• Molecular Formula: C13H21ClO5
• Molecular Weight: 292.76 g/mol
• Exact Mass: 292.11
• IUPAC Name: 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCC(=O)OC(C)(C)CCl
• InChI: InChI=1S/C13H21ClO5/c1-10(2)12(16)18-8-7-17-6-5-11(15)19-13(3,4)9-14/h1,5-9H2,2-4H3
• InChIKey: BSFMLPRRGNZMKE-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.76
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate (CID 20643741) is 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCC(=O)OC(C)(C)CCl.

What is the InChIKey of 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is BSFMLPRRGNZMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO5/c1-10(2)12(16)18-8-7-17-6-5-11(15)19-13(3,4)9-14/h1,5-9H2,2-4H3.

What are the key properties of 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate?

2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 292.76 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20643741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).