2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid

C26H36O8 — CID 18757360

IUPAC2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OC(C)CC1(CC(C)OC(=O)C(=C)C)C2(C(=O)O)CC3CC(C2)CC1(C(=O)O)C3
InChIInChI=1S/C26H36O8/c1-14(2)20(27)33-16(5)8-26(9-17(6)34-21(28)15(3)4)24(22(29)30)10-18-7-19(12-24)13-25(26,11-18)23(31)32/h16-19H,1,3,7-13H2,2,4-6H3,(H,29,30)(H,31,32)
InChIKeyVKWLIDLOAXFSJV-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.13
Rot. Bonds10

About 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid

2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid (PubChem CID 18757360) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
PubChem CID18757360
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OC(C)CC1(CC(C)OC(=O)C(=C)C)C2(C(=O)O)CC3CC(C2)CC1(C(=O)O)C3
InChIInChI=1S/C26H36O8/c1-14(2)20(27)33-16(5)8-26(9-17(6)34-21(28)15(3)4)24(22(29)30)10-18-7-19(12-24)13-25(26,11-18)23(31)32/h16-19H,1,3,7-13H2,2,4-6H3,(H,29,30)(H,31,32)
InChIKeyVKWLIDLOAXFSJV-UHFFFAOYSA-N
XLogP4.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The IUPAC name of 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid (CID 18757360) is 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The canonical SMILES for 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid is C=C(C)C(=O)OC(C)CC1(CC(C)OC(=O)C(=C)C)C2(C(=O)O)CC3CC(C2)CC1(C(=O)O)C3.
What is the InChIKey of 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The InChIKey is VKWLIDLOAXFSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O8/c1-14(2)20(27)33-16(5)8-26(9-17(6)34-21(28)15(3)4)24(22(29)30)10-18-7-19(12-24)13-25(26,11-18)23(31)32/h16-19H,1,3,7-13H2,2,4-6H3,(H,29,30)(H,31,32).
What are the key properties of 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 18757360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).