5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid

C15H20O8 — CID 22460259

IUPAC5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C15H20O8/c1-8(2)14(20)22-3-4-23-15(21)11-6-9(12(16)17)5-10(7-11)13(18)19/h9-11H,1,3-7H2,2H3,(H,16,17)(H,18,19)
InChIKeyWWJBQMNJGHHIEW-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.85
Rot. Bonds7

About 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid

5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid (PubChem CID 22460259) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid
PubChem CID22460259
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C15H20O8/c1-8(2)14(20)22-3-4-23-15(21)11-6-9(12(16)17)5-10(7-11)13(18)19/h9-11H,1,3-7H2,2H3,(H,16,17)(H,18,19)
InChIKeyWWJBQMNJGHHIEW-UHFFFAOYSA-N
XLogP0.85
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid (CID 22460259) is 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid is C=C(C)C(=O)OCCOC(=O)C1CC(C(=O)O)CC(C(=O)O)C1.
What is the InChIKey of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid?
The InChIKey is WWJBQMNJGHHIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-8(2)14(20)22-3-4-23-15(21)11-6-9(12(16)17)5-10(7-11)13(18)19/h9-11H,1,3-7H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid?
5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 22460259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).