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

C28H40O8 — CID 18757371

IUPAC5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCCC1(CCCOC(=O)C(=C)C)C2(C(=O)O)CC3(C)CC(C)(C2)CC1(C(=O)O)C3
InChIInChI=1S/C28H40O8/c1-18(2)20(29)35-11-7-9-28(10-8-12-36-21(30)19(3)4)26(22(31)32)14-24(5)13-25(6,16-26)17-27(28,15-24)23(33)34/h1,3,7-17H2,2,4-6H3,(H,31,32)(H,33,34)
InChIKeyVHEBEGLRURXDMZ-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.92
Rot. Bonds12

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

5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid (PubChem CID 18757371) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
PubChem CID18757371
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCCC1(CCCOC(=O)C(=C)C)C2(C(=O)O)CC3(C)CC(C)(C2)CC1(C(=O)O)C3
InChIInChI=1S/C28H40O8/c1-18(2)20(29)35-11-7-9-28(10-8-12-36-21(30)19(3)4)26(22(31)32)14-24(5)13-25(6,16-26)17-27(28,15-24)23(33)34/h1,3,7-17H2,2,4-6H3,(H,31,32)(H,33,34)
InChIKeyVHEBEGLRURXDMZ-UHFFFAOYSA-N
XLogP4.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2-methylprop-2-enoyloxy)ethyl] 5,7-dimethyladamantane-1,3-dicarboxylate
CID 70192127
2-[3-(2-hydroxyethyl)-5,7-dimethyl-1-adamantyl]ethyl 2-methylprop-2-enoate
CID 68551017
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate
CID 150095728
1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
CID 141441045
3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
CID 142694649
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The IUPAC name of 5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid (CID 18757371) is 5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The canonical SMILES for 5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid is C=C(C)C(=O)OCCCC1(CCCOC(=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[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
The InChIKey is VHEBEGLRURXDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-18(2)20(29)35-11-7-9-28(10-8-12-36-21(30)19(3)4)26(22(31)32)14-24(5)13-25(6,16-26)17-27(28,15-24)23(33)34/h1,3,7-17H2,2,4-6H3,(H,31,32)(H,33,34).
What are the key properties of 5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid?
5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid has a molecular weight of 504.62 g/mol, XLogP of 4.92, 12 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[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 18757371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).