4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid

C15H20O4 — CID 58108068

IUPAC4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C15H20O4/c1-8(2)13(16)19-12-10-3-9-4-11(12)7-15(5-9,6-10)14(17)18/h9-12H,1,3-7H2,2H3,(H,17,18)
InChIKeySHPYPUFELLRKJO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.39
Rot. Bonds3

About 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid

4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid (PubChem CID 58108068) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
PubChem CID58108068
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C15H20O4/c1-8(2)13(16)19-12-10-3-9-4-11(12)7-15(5-9,6-10)14(17)18/h9-12H,1,3-7H2,2H3,(H,17,18)
InChIKeySHPYPUFELLRKJO-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid (CID 58108068) is 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid is C=C(C)C(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The InChIKey is SHPYPUFELLRKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(2)13(16)19-12-10-3-9-4-11(12)7-15(5-9,6-10)14(17)18/h9-12H,1,3-7H2,2H3,(H,17,18).
What are the key properties of 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid is sourced from PubChem (CID 58108068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).