5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid

C28H40O8 — CID 18757389

IUPAC5,7-dimethyl-2,2-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)CC3(C)CC(C)(C2)CC1(C(=O)O)C3
InChIInChI=1S/C28H40O8/c1-16(2)20(29)35-18(5)9-28(10-19(6)36-21(30)17(3)4)26(22(31)32)12-24(7)11-25(8,14-26)15-27(28,13-24)23(33)34/h18-19H,1,3,9-15H2,2,4-8H3,(H,31,32)(H,33,34)
InChIKeyJFUMIOPPXAOLEC-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.91
Rot. Bonds10

About 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid

5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid (PubChem CID 18757389) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
PubChem CID18757389
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name5,7-dimethyl-2,2-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)CC3(C)CC(C)(C2)CC1(C(=O)O)C3
InChIInChI=1S/C28H40O8/c1-16(2)20(29)35-18(5)9-28(10-19(6)36-21(30)17(3)4)26(22(31)32)12-24(7)11-25(8,14-26)15-27(28,13-24)23(33)34/h18-19H,1,3,9-15H2,2,4-8H3,(H,31,32)(H,33,34)
InChIKeyJFUMIOPPXAOLEC-UHFFFAOYSA-N
XLogP4.91
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.91
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 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The IUPAC name of 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid (CID 18757389) is 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The canonical SMILES for 5,7-dimethyl-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)CC3(C)CC(C)(C2)CC1(C(=O)O)C3.
What is the InChIKey of 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The InChIKey is JFUMIOPPXAOLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-16(2)20(29)35-18(5)9-28(10-19(6)36-21(30)17(3)4)26(22(31)32)12-24(7)11-25(8,14-26)15-27(28,13-24)23(33)34/h18-19H,1,3,9-15H2,2,4-8H3,(H,31,32)(H,33,34).
What are the key properties of 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid has a molecular weight of 504.62 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2,2-bis[2-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 18757389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).