7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid

C20H24O10 — CID 22462022

IUPAC7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C12CC3(C(=O)O)CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C20H24O10/c1-11(2)12(21)29-3-4-30-16(28)20-8-17(13(22)23)5-18(9-20,14(24)25)7-19(6-17,10-20)15(26)27/h1,3-10H2,2H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyBOUGOAKDARBRQB-UHFFFAOYSA-N
MW424.40 g/mol
LogP1.23
Rot. Bonds8

About 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid

7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid (PubChem CID 22462022) has the molecular formula C20H24O10 and a molecular weight of 424.40 g/mol. Its IUPAC name is 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid
PubChem CID22462022
Molecular FormulaC20H24O10
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Name7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C12CC3(C(=O)O)CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C20H24O10/c1-11(2)12(21)29-3-4-30-16(28)20-8-17(13(22)23)5-18(9-20,14(24)25)7-19(6-17,10-20)15(26)27/h1,3-10H2,2H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyBOUGOAKDARBRQB-UHFFFAOYSA-N
XLogP1.23
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid?
The IUPAC name of 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid (CID 22462022) is 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid?
The canonical SMILES for 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid is C=C(C)C(=O)OCCOC(=O)C12CC3(C(=O)O)CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid?
The InChIKey is BOUGOAKDARBRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O10/c1-11(2)12(21)29-3-4-30-16(28)20-8-17(13(22)23)5-18(9-20,14(24)25)7-19(6-17,10-20)15(26)27/h1,3-10H2,2H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid?
7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid has a molecular weight of 424.40 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]adamantane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 22462022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).