[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate

C25H32O8 — CID 18757373

IUPAC[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32O8/c1-4-20(26)30-13-24(14-31-21(27)5-2,15-32-22(28)6-3)16-33-23(29)25-10-17-7-18(11-25)9-19(8-17)12-25/h4-6,17-19H,1-3,7-16H2
InChIKeyUNMJOCGVQBWDEG-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.92
Rot. Bonds12

About [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate

[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate (PubChem CID 18757373) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate
PubChem CID18757373
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32O8/c1-4-20(26)30-13-24(14-31-21(27)5-2,15-32-22(28)6-3)16-33-23(29)25-10-17-7-18(11-25)9-19(8-17)12-25/h4-6,17-19H,1-3,7-16H2
InChIKeyUNMJOCGVQBWDEG-UHFFFAOYSA-N
XLogP2.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.92
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
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propyl] prop-2-enoate
CID 139503569
buta-2,3-dienyl adamantane-1-carboxylate
CID 91801361
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
2-adamantyloxymethyl prop-2-enoate
CID 59008639
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
CID 174626200

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate?
The IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate (CID 18757373) is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate.
What is the SMILES notation for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate?
The canonical SMILES for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate?
The InChIKey is UNMJOCGVQBWDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8/c1-4-20(26)30-13-24(14-31-21(27)5-2,15-32-22(28)6-3)16-33-23(29)25-10-17-7-18(11-25)9-19(8-17)12-25/h4-6,17-19H,1-3,7-16H2.
What are the key properties of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate?
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 2.92, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate is sourced from PubChem (CID 18757373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).