2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

C15H22O6 — CID 19082550

IUPAC2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1(C)CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-10(2)13(18)20-8-9-21-14(19)15(3)7-5-4-6-11(15)12(16)17/h11H,1,4-9H2,2-3H3,(H,16,17)
InChIKeyCRYJOLAFTKKXOG-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.93
Rot. Bonds6

About 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 19082550) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID19082550
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1(C)CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-10(2)13(18)20-8-9-21-14(19)15(3)7-5-4-6-11(15)12(16)17/h11H,1,4-9H2,2-3H3,(H,16,17)
InChIKeyCRYJOLAFTKKXOG-UHFFFAOYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1,2-Cyclohexanedicarboxylic acid, 1-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl] ester
CID 6452386
cis-2-((2-(Acryloyloxy)ethoxy)carbonyl)cyclohexane-1-carboxylic Acid (stabilized with MEHQ)
CID 168440627
2-Acryloyloxyethyl hexahydrophthalate
CID 18175914
2-[2-(2-Methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
CID 18626843
2-[1-(2-Methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
CID 21562229
1-(2-Prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 21871838
Hexahydrophthalic acid bis[2-(methacryloyloxy)ethyl] ester
CID 56993673
(2-((2-Methyl-1-oxoallyl)oxy)ethyl) hydrogen methylcyclohexane-1,2-dicarboxylate
CID 44151713
Monoacryloyloxyethyl hexahydrophthalate
CID 118855728
cis-(1S,2R)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 124301992
2-Methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
CID 170842331
2-[4-(2-Methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
CID 18175916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 19082550) is 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCOC(=O)C1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is CRYJOLAFTKKXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-10(2)13(18)20-8-9-21-14(19)15(3)7-5-4-6-11(15)12(16)17/h11H,1,4-9H2,2-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.33 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19082550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).