3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid

C17H23NO2 — CID 68909050

IUPAC3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H23NO2/c1-11(14(19)20)12(2)17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13H,4-9H2,1-3H3,(H,19,20)
InChIKeyZEKZGRBVCMURHL-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.91
Rot. Bonds2

About 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid

3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid (PubChem CID 68909050) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
PubChem CID68909050
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H23NO2/c1-11(14(19)20)12(2)17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13H,4-9H2,1-3H3,(H,19,20)
InChIKeyZEKZGRBVCMURHL-UHFFFAOYSA-N
XLogP3.91
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
The IUPAC name of 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid (CID 68909050) is 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C12CC3CC(C)(CC(C#N)(C3)C1)C2.
What is the InChIKey of 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
The InChIKey is ZEKZGRBVCMURHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11(14(19)20)12(2)17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 68909050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).