2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate

C24H35F3O9 — CID 158586834

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H20O6.C10H15F3O3/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13/h10-11H,1,3-8H2,2H3,(H,15,16);7,15H,1,5H2,2-4H3
InChIKeyHTXWWOHOOVQPOG-UHFFFAOYSA-N
MW524.53 g/mol
LogP3.74
Rot. Bonds10

About 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate

2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate (PubChem CID 158586834) has the molecular formula C24H35F3O9 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate
PubChem CID158586834
Molecular FormulaC24H35F3O9
Molecular Weight524.53 g/mol
Exact Mass524.22
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H20O6.C10H15F3O3/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13/h10-11H,1,3-8H2,2H3,(H,15,16);7,15H,1,5H2,2-4H3
InChIKeyHTXWWOHOOVQPOG-UHFFFAOYSA-N
XLogP3.74
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
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
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-[2-(2-Methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
CID 23001983
Bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
CID 53712921
2-[2-[3-[2-(2-Methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 58454423
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
CID 59270003
1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
CID 59270030
2-[2-Hydroxy-3-[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethoxy]-2-methylpropoxy]carbonylcyclohexane-1-carboxylic acid
CID 59378519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate (CID 158586834) is 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?
The InChIKey is HTXWWOHOOVQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6.C10H15F3O3/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13/h10-11H,1,3-8H2,2H3,(H,15,16);7,15H,1,5H2,2-4H3.
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?
2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate has a molecular weight of 524.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 158586834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).