[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate

C39H56O8 — CID 18757357

IUPAC[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C39H56O8/c1-25(2)29(40)44-21-37(22-45-30(41)26(3)4,23-46-31(42)38-13-27-9-33(5,17-38)15-34(6,10-27)18-38)24-47-32(43)39-14-28-11-35(7,19-39)16-36(8,12-28)20-39/h27-28H,1,3,9-24H2,2,4-8H3
InChIKeyIWFPYVSJILNSFI-UHFFFAOYSA-N
MW652.87 g/mol
LogP7.29
Rot. Bonds12

About [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate

[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate (PubChem CID 18757357) has the molecular formula C39H56O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
PubChem CID18757357
Molecular FormulaC39H56O8
Molecular Weight652.87 g/mol
Exact Mass652.40
IUPAC Name[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C39H56O8/c1-25(2)29(40)44-21-37(22-45-30(41)26(3)4,23-46-31(42)38-13-27-9-33(5,17-38)15-34(6,10-27)18-38)24-47-32(43)39-14-28-11-35(7,19-39)16-36(8,12-28)20-39/h27-28H,1,3,9-24H2,2,4-8H3
InChIKeyIWFPYVSJILNSFI-UHFFFAOYSA-N
XLogP7.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 57.29
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

[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
CID 90912106
bis[2-(2-methylprop-2-enoyloxy)ethyl] 5,7-dimethyladamantane-1,3-dicarboxylate
CID 70192127
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 122501787
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate
CID 66766619
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58761509
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
CID 79986938
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 89388463

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
The IUPAC name of [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate (CID 18757357) is [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
The canonical SMILES for [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
The InChIKey is IWFPYVSJILNSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O8/c1-25(2)29(40)44-21-37(22-45-30(41)26(3)4,23-46-31(42)38-13-27-9-33(5,17-38)15-34(6,10-27)18-38)24-47-32(43)39-14-28-11-35(7,19-39)16-36(8,12-28)20-39/h27-28H,1,3,9-24H2,2,4-8H3.
What are the key properties of [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate has a molecular weight of 652.87 g/mol, XLogP of 7.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate is sourced from PubChem (CID 18757357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).