1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate

C15H26ClNO5 — CID 89072770

IUPAC1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(C)(C)COC(=O)NCCCCl
InChIInChI=1S/C15H26ClNO5/c1-11(2)13(18)22-12(3)9-21-15(4,5)10-20-14(19)17-8-6-7-16/h12H,1,6-10H2,2-5H3,(H,17,19)
InChIKeyABGWXQKTDJZKGG-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.64
Rot. Bonds10

About 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate

1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate (PubChem CID 89072770) has the molecular formula C15H26ClNO5 and a molecular weight of 335.83 g/mol. Its IUPAC name is 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate
PubChem CID89072770
Molecular FormulaC15H26ClNO5
Molecular Weight335.83 g/mol
Exact Mass335.15
IUPAC Name1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(C)(C)COC(=O)NCCCCl
InChIInChI=1S/C15H26ClNO5/c1-11(2)13(18)22-12(3)9-21-15(4,5)10-20-14(19)17-8-6-7-16/h12H,1,6-10H2,2-5H3,(H,17,19)
InChIKeyABGWXQKTDJZKGG-UHFFFAOYSA-N
XLogP2.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate 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-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate (CID 89072770) is 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COC(C)(C)COC(=O)NCCCCl.
What is the InChIKey of 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
The InChIKey is ABGWXQKTDJZKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO5/c1-11(2)13(18)22-12(3)9-21-15(4,5)10-20-14(19)17-8-6-7-16/h12H,1,6-10H2,2-5H3,(H,17,19).
What are the key properties of 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate?
1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate has a molecular weight of 335.83 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 89072770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).