3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid

C16H21NO2 — CID 68856523

IUPAC3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(CC#N)C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C16H21NO2/c1-10(15(18)19)9-16(2-3-17)13-5-11-4-12(7-13)8-14(16)6-11/h9,11-14H,2,4-8H2,1H3,(H,18,19)
InChIKeyBYKGVQOUYGLPSZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.37
Rot. Bonds3

About 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid

3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid (PubChem CID 68856523) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid
PubChem CID68856523
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(CC#N)C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C16H21NO2/c1-10(15(18)19)9-16(2-3-17)13-5-11-4-12(7-13)8-14(16)6-11/h9,11-14H,2,4-8H2,1H3,(H,18,19)
InChIKeyBYKGVQOUYGLPSZ-UHFFFAOYSA-N
XLogP3.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.37
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-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid (CID 68856523) is 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid is CC(=CC1(CC#N)C2CC3CC(C2)CC1C3)C(=O)O.
What is the InChIKey of 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid?
The InChIKey is BYKGVQOUYGLPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10(15(18)19)9-16(2-3-17)13-5-11-4-12(7-13)8-14(16)6-11/h9,11-14H,2,4-8H2,1H3,(H,18,19).
What are the key properties of 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid?
3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68856523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).