[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate

C26H36O8 — CID 18757378

IUPAC[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(C)CC(=O)OC12CC3CC(C1)CC(OC(=O)CC(C)OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C26H36O8/c1-15(2)23(29)31-17(5)7-21(27)33-25-10-19-9-20(11-25)13-26(12-19,14-25)34-22(28)8-18(6)32-24(30)16(3)4/h17-20H,1,3,7-14H2,2,4-6H3
InChIKeyWECWSEXMKVMLKT-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.96
Rot. Bonds10

About [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate

[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 18757378) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
PubChem CID18757378
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(C)CC(=O)OC12CC3CC(C1)CC(OC(=O)CC(C)OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C26H36O8/c1-15(2)23(29)31-17(5)7-21(27)33-25-10-19-9-20(11-25)13-26(12-19,14-25)34-22(28)8-18(6)32-24(30)16(3)4/h17-20H,1,3,7-14H2,2,4-6H3
InChIKeyWECWSEXMKVMLKT-UHFFFAOYSA-N
XLogP3.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide
CID 58491372
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
CID 102589198
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
CID 122387076
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate (CID 18757378) is [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OC(C)CC(=O)OC12CC3CC(C1)CC(OC(=O)CC(C)OC(=O)C(=C)C)(C3)C2.
What is the InChIKey of [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is WECWSEXMKVMLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O8/c1-15(2)23(29)31-17(5)7-21(27)33-25-10-19-9-20(11-25)13-26(12-19,14-25)34-22(28)8-18(6)32-24(30)16(3)4/h17-20H,1,3,7-14H2,2,4-6H3.
What are the key properties of [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate?
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 476.57 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 18757378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).