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

C37H52O8 — CID 90912106

IUPAC[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C37H52O8/c1-7-27(38)42-21-35(22-43-28(39)8-2,23-44-29(40)36-13-25-9-31(3,17-36)15-32(4,10-25)18-36)24-45-30(41)37-14-26-11-33(5,19-37)16-34(6,12-26)20-37/h7-8,25-26H,1-2,9-24H2,3-6H3
InChIKeyVVZXUVPDAJEHIH-UHFFFAOYSA-N
MW624.82 g/mol
LogP6.51
Rot. Bonds12

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

[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate (PubChem CID 90912106) has the molecular formula C37H52O8 and a molecular weight of 624.82 g/mol. Its IUPAC name is [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
PubChem CID90912106
Molecular FormulaC37H52O8
Molecular Weight624.82 g/mol
Exact Mass624.37
IUPAC Name[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C37H52O8/c1-7-27(38)42-21-35(22-43-28(39)8-2,23-44-29(40)36-13-25-9-31(3,17-36)15-32(4,10-25)18-36)24-45-30(41)37-14-26-11-33(5,19-37)16-34(6,12-26)20-37/h7-8,25-26H,1-2,9-24H2,3-6H3
InChIKeyVVZXUVPDAJEHIH-UHFFFAOYSA-N
XLogP6.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 56.51
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-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
CID 18757357
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate
CID 18757373
2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
CID 22228789
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propyl] prop-2-enoate
CID 139503569
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
CID 97170508
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(2,2,6,6-tetramethylpiperidin-4-yl)methyl prop-2-enoate
CID 141004528
3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
CID 79986938
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate
CID 27194648

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
The IUPAC name of [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate (CID 90912106) is [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
The canonical SMILES for [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate is C=CC(=O)OCC(COC(=O)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-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
The InChIKey is VVZXUVPDAJEHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O8/c1-7-27(38)42-21-35(22-43-28(39)8-2,23-44-29(40)36-13-25-9-31(3,17-36)15-32(4,10-25)18-36)24-45-30(41)37-14-26-11-33(5,19-37)16-34(6,12-26)20-37/h7-8,25-26H,1-2,9-24H2,3-6H3.
What are the key properties of [2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate?
[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate has a molecular weight of 624.82 g/mol, XLogP of 6.51, 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-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate is sourced from PubChem (CID 90912106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).