tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C22H36O6 — CID 174729608

IUPACtert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OC1CCCCC1
InChIInChI=1S/C10H16O2.C8H14O2.C4H6O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h9H,1,3-7H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6)
InChIKeySKWNOFVVKIFNOK-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.99
Rot. Bonds4

About tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 174729608) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID174729608
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Nametert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OC1CCCCC1
InChIInChI=1S/C10H16O2.C8H14O2.C4H6O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h9H,1,3-7H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6)
InChIKeySKWNOFVVKIFNOK-UHFFFAOYSA-N
XLogP4.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
cyclohexyloxycarbonyl 2-methylprop-2-enoate
CID 156840126
cycloheptylcycloheptane;2-methylprop-2-enoic acid
CID 22186228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 174729608) is tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OC1CCCCC1.
What is the InChIKey of tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is SKWNOFVVKIFNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C8H14O2.C4H6O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h9H,1,3-7H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6).
What are the key properties of tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 396.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174729608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).