[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate

C25H34O6 — CID 58325619

IUPAC[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12CC3CC(COC(=O)C(=C)C)(C1)CC(COC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C25H34O6/c1-16(2)20(26)29-13-23-7-19-8-24(10-23,14-30-21(27)17(3)4)12-25(9-19,11-23)15-31-22(28)18(5)6/h19H,1,3,5,7-15H2,2,4,6H3
InChIKeyITBYCIXVTWVDGA-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.30
Rot. Bonds9

About [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate

[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate (PubChem CID 58325619) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
PubChem CID58325619
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12CC3CC(COC(=O)C(=C)C)(C1)CC(COC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C25H34O6/c1-16(2)20(26)29-13-23-7-19-8-24(10-23,14-30-21(27)17(3)4)12-25(9-19,11-23)15-31-22(28)18(5)6/h19H,1,3,5,7-15H2,2,4,6H3
InChIKeyITBYCIXVTWVDGA-UHFFFAOYSA-N
XLogP4.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate
CID 66766619
(4-ethyl-1-bicyclo[2.2.1]heptanyl)methyl 2-methylprop-2-enoate
CID 142040492
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58445798
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692
2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 122692891
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
[1-[2-(1-adamantylmethoxy)-2-oxoethyl]cyclopentyl] 2-methylprop-2-enoate
CID 155152412
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate (CID 58325619) is [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC12CC3CC(COC(=O)C(=C)C)(C1)CC(COC(=O)C(=C)C)(C3)C2.
What is the InChIKey of [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate?
The InChIKey is ITBYCIXVTWVDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-16(2)20(26)29-13-23-7-19-8-24(10-23,14-30-21(27)17(3)4)12-25(9-19,11-23)15-31-22(28)18(5)6/h19H,1,3,5,7-15H2,2,4,6H3.
What are the key properties of [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate?
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58325619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).