5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid

C19H24O8 — CID 22462001

IUPAC5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C12CC3CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C19H24O8/c1-11(2)13(20)26-3-4-27-16(25)19-7-12-5-17(9-19,14(21)22)8-18(6-12,10-19)15(23)24/h12H,1,3-10H2,2H3,(H,21,22)(H,23,24)
InChIKeyVYXZKZYJOCZBJZ-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.77
Rot. Bonds7

About 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid

5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid (PubChem CID 22462001) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid
PubChem CID22462001
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C12CC3CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C19H24O8/c1-11(2)13(20)26-3-4-27-16(25)19-7-12-5-17(9-19,14(21)22)8-18(6-12,10-19)15(23)24/h12H,1,3-10H2,2H3,(H,21,22)(H,23,24)
InChIKeyVYXZKZYJOCZBJZ-UHFFFAOYSA-N
XLogP1.77
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid (CID 22462001) is 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid is C=C(C)C(=O)OCCOC(=O)C12CC3CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid?
The InChIKey is VYXZKZYJOCZBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-11(2)13(20)26-3-4-27-16(25)19-7-12-5-17(9-19,14(21)22)8-18(6-12,10-19)15(23)24/h12H,1,3-10H2,2H3,(H,21,22)(H,23,24).
What are the key properties of 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid?
5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid has a molecular weight of 380.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 22462001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).