4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid

C15H22O6 — CID 67451049

IUPAC4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OCCC1(C(=O)O)CCC(C)CC1C(=O)O
InChIInChI=1S/C15H22O6/c1-9(2)13(18)21-7-6-15(14(19)20)5-4-10(3)8-11(15)12(16)17/h10-11H,1,4-8H2,2-3H3,(H,16,17)(H,19,20)
InChIKeyXSCDGZXQRWVKLA-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.09
Rot. Bonds6

About 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid

4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 67451049) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID67451049
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OCCC1(C(=O)O)CCC(C)CC1C(=O)O
InChIInChI=1S/C15H22O6/c1-9(2)13(18)21-7-6-15(14(19)20)5-4-10(3)8-11(15)12(16)17/h10-11H,1,4-8H2,2-3H3,(H,16,17)(H,19,20)
InChIKeyXSCDGZXQRWVKLA-UHFFFAOYSA-N
XLogP2.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid (CID 67451049) is 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid is C=C(C)C(=O)OCCC1(C(=O)O)CCC(C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is XSCDGZXQRWVKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(2)13(18)21-7-6-15(14(19)20)5-4-10(3)8-11(15)12(16)17/h10-11H,1,4-8H2,2-3H3,(H,16,17)(H,19,20).
What are the key properties of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 67451049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).