(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate

C17H24O5 — CID 59157195

IUPAC(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(=O)OC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H24O5/c1-11(2)14(18)20-10-21-15(19)22-17-7-12-4-13(8-17)6-16(3,5-12)9-17/h12-13H,1,4-10H2,2-3H3
InChIKeyAMZLDMQWZFWRQH-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.58
Rot. Bonds4

About (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate

(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate (PubChem CID 59157195) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
PubChem CID59157195
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(=O)OC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H24O5/c1-11(2)14(18)20-10-21-15(19)22-17-7-12-4-13(8-17)6-16(3,5-12)9-17/h12-13H,1,4-10H2,2-3H3
InChIKeyAMZLDMQWZFWRQH-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634782
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
The IUPAC name of (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate (CID 59157195) is (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
The canonical SMILES for (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC(=O)OC12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
The InChIKey is AMZLDMQWZFWRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-11(2)14(18)20-10-21-15(19)22-17-7-12-4-13(8-17)6-16(3,5-12)9-17/h12-13H,1,4-10H2,2-3H3.
What are the key properties of (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate has a molecular weight of 308.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59157195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).