3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate

C16H22O9 — CID 150597368

IUPAC3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)OCCCOCCCOC(=O)OC(=O)C(=C)C
InChIInChI=1S/C16H22O9/c1-11(2)13(17)24-15(19)22-9-5-7-21-8-6-10-23-16(20)25-14(18)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyIRDBOQJOAOAPHK-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.30
Rot. Bonds10

About 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate

3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate (PubChem CID 150597368) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate
PubChem CID150597368
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)OCCCOCCCOC(=O)OC(=O)C(=C)C
InChIInChI=1S/C16H22O9/c1-11(2)13(17)24-15(19)22-9-5-7-21-8-6-10-23-16(20)25-14(18)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyIRDBOQJOAOAPHK-UHFFFAOYSA-N
XLogP2.30
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
2-(2-hydroxyethoxy)ethanol;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174279431
3-[2-[dimethoxy(methyl)silyl]ethoxy]propyl 2-methylprop-2-enoate
CID 171586989
3-[3-[2-[dimethoxy(methyl)silyl]ethoxy]propoxy]propyl 2-methylprop-2-enoate
CID 171586980
11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyl 2-methylprop-2-enoate
CID 87263491
3-ethoxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 160952055
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate (CID 150597368) is 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)OCCCOCCCOC(=O)OC(=O)C(=C)C.
What is the InChIKey of 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate?
The InChIKey is IRDBOQJOAOAPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O9/c1-11(2)13(17)24-15(19)22-9-5-7-21-8-6-10-23-16(20)25-14(18)12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate?
3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate has a molecular weight of 358.34 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-2-enoyloxycarbonyloxy)propoxy]propoxycarbonyl 2-methylprop-2-enoate is sourced from PubChem (CID 150597368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).