4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C21H30O6 — CID 22090707

IUPAC4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O6/c1-13(2)20(24)26-7-6-25-18(22)4-5-19(23)27-21(3)16-9-14-8-15(11-16)12-17(21)10-14/h14-17H,1,4-12H2,2-3H3
InChIKeyUULZGKFHHIRISD-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.19
Rot. Bonds8

About 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 22090707) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID22090707
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O6/c1-13(2)20(24)26-7-6-25-18(22)4-5-19(23)27-21(3)16-9-14-8-15(11-16)12-17(21)10-14/h14-17H,1,4-12H2,2-3H3
InChIKeyUULZGKFHHIRISD-UHFFFAOYSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 22090707) is 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is UULZGKFHHIRISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-13(2)20(24)26-7-6-25-18(22)4-5-19(23)27-21(3)16-9-14-8-15(11-16)12-17(21)10-14/h14-17H,1,4-12H2,2-3H3.
What are the key properties of 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 378.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methyl-2-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 22090707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).