3-(2-adamantylidene)-2-cyanopropanoic acid

C14H17NO2 — CID 21236426

IUPAC3-(2-adamantylidene)-2-cyanopropanoic acid
SMILESN#CC(C=C1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C14H17NO2/c15-7-12(14(16)17)6-13-10-2-8-1-9(4-10)5-11(13)3-8/h6,8-12H,1-5H2,(H,16,17)/b13-6-
InChIKeyDGJQLAKHYFRKAV-MLPAPPSSSA-N
MW231.29 g/mol
LogP2.59
Rot. Bonds2

About 3-(2-adamantylidene)-2-cyanopropanoic acid

3-(2-adamantylidene)-2-cyanopropanoic acid (PubChem CID 21236426) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(2-adamantylidene)-2-cyanopropanoic acid.

Molecular Properties

Compound Name3-(2-adamantylidene)-2-cyanopropanoic acid
PubChem CID21236426
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(2-adamantylidene)-2-cyanopropanoic acid
SMILESN#CC(C=C1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C14H17NO2/c15-7-12(14(16)17)6-13-10-2-8-1-9(4-10)5-11(13)3-8/h6,8-12H,1-5H2,(H,16,17)/b13-6-
InChIKeyDGJQLAKHYFRKAV-MLPAPPSSSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantylidene)-2-cyanopropanoic acid?
The IUPAC name of 3-(2-adamantylidene)-2-cyanopropanoic acid (CID 21236426) is 3-(2-adamantylidene)-2-cyanopropanoic acid.
What is the SMILES notation for 3-(2-adamantylidene)-2-cyanopropanoic acid?
The canonical SMILES for 3-(2-adamantylidene)-2-cyanopropanoic acid is N#CC(C=C1C2CC3CC(C2)CC1C3)C(=O)O.
What is the InChIKey of 3-(2-adamantylidene)-2-cyanopropanoic acid?
The InChIKey is DGJQLAKHYFRKAV-MLPAPPSSSA-N. The full InChI is InChI=1S/C14H17NO2/c15-7-12(14(16)17)6-13-10-2-8-1-9(4-10)5-11(13)3-8/h6,8-12H,1-5H2,(H,16,17)/b13-6-.
What are the key properties of 3-(2-adamantylidene)-2-cyanopropanoic acid?
3-(2-adamantylidene)-2-cyanopropanoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantylidene)-2-cyanopropanoic acid is sourced from PubChem (CID 21236426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).