cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate

C52H84O12 — CID 159774574

IUPACcycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC1CCCCCC1.C=C(C)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCOCC1CCCC1.C=C(C)C(=O)OCOCC1CCCCC1
InChIInChI=1S/C17H26O3.2C12H20O3.C11H18O3/c1-11(2)16(18)20-10-19-9-17(3)14-5-12-4-13(7-14)8-15(17)6-12;1-10(2)12(13)15-9-14-8-11-6-4-3-5-7-11;1-10(2)12(13)15-9-14-11-7-5-3-4-6-8-11;1-9(2)11(12)14-8-13-7-10-5-3-4-6-10/h12-15H,1,4-10H2,2-3H3;2*11H,1,3-9H2,2H3;10H,1,3-8H2,2H3
InChIKeyNGOIRDQCACCSGZ-UHFFFAOYSA-N
MW901.23 g/mol
LogP11.27
Rot. Bonds19

About cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate

cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate (PubChem CID 159774574) has the molecular formula C52H84O12 and a molecular weight of 901.23 g/mol. Its IUPAC name is cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namecycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate
PubChem CID159774574
Molecular FormulaC52H84O12
Molecular Weight901.23 g/mol
Exact Mass900.60
IUPAC Namecycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC1CCCCCC1.C=C(C)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCOCC1CCCC1.C=C(C)C(=O)OCOCC1CCCCC1
InChIInChI=1S/C17H26O3.2C12H20O3.C11H18O3/c1-11(2)16(18)20-10-19-9-17(3)14-5-12-4-13(7-14)8-15(17)6-12;1-10(2)12(13)15-9-14-8-11-6-4-3-5-7-11;1-10(2)12(13)15-9-14-11-7-5-3-4-6-8-11;1-9(2)11(12)14-8-13-7-10-5-3-4-6-10/h12-15H,1,4-10H2,2-3H3;2*11H,1,3-9H2,2H3;10H,1,3-8H2,2H3
InChIKeyNGOIRDQCACCSGZ-UHFFFAOYSA-N
XLogP11.27
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.23
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexyloxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160519402
cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate
CID 161114200
2-cyclohexyloxyethyl 2-methylprop-2-enoate
CID 14692693
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
CID 129168313
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
[2-[2-(2-methyl-2-adamantyl)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 151559198
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
CID 159820948
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531

Frequently Asked Questions

What is the IUPAC name of cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate?
The IUPAC name of cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate (CID 159774574) is cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate?
The canonical SMILES for cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC1CCCCCC1.C=C(C)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCOCC1CCCC1.C=C(C)C(=O)OCOCC1CCCCC1.
What is the InChIKey of cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate?
The InChIKey is NGOIRDQCACCSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.2C12H20O3.C11H18O3/c1-11(2)16(18)20-10-19-9-17(3)14-5-12-4-13(7-14)8-15(17)6-12;1-10(2)12(13)15-9-14-8-11-6-4-3-5-7-11;1-10(2)12(13)15-9-14-11-7-5-3-4-6-8-11;1-9(2)11(12)14-8-13-7-10-5-3-4-6-10/h12-15H,1,4-10H2,2-3H3;2*11H,1,3-9H2,2H3;10H,1,3-8H2,2H3.
What are the key properties of cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate?
cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate has a molecular weight of 901.23 g/mol, XLogP of 11.27, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159774574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).