2-(2-adamantylidene)propanoic acid

C13H18O2 — CID 609874

IUPAC2-(2-adamantylidene)propanoic acid
SMILESCC(C(=O)O)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O2/c1-7(13(14)15)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-11H,2-6H2,1H3,(H,14,15)/b12-7-
InChIKeyCNVQMKYKOIMPKG-GHXNOFRVSA-N
MW206.28 g/mol
LogP2.84
Rot. Bonds1

About 2-(2-adamantylidene)propanoic acid

2-(2-adamantylidene)propanoic acid (PubChem CID 609874) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(2-adamantylidene)propanoic acid.

Molecular Properties

Compound Name2-(2-adamantylidene)propanoic acid
PubChem CID609874
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(2-adamantylidene)propanoic acid
SMILESCC(C(=O)O)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O2/c1-7(13(14)15)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-11H,2-6H2,1H3,(H,14,15)/b12-7-
InChIKeyCNVQMKYKOIMPKG-GHXNOFRVSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(2-adamantylidene)propanoic acid?
The IUPAC name of 2-(2-adamantylidene)propanoic acid (CID 609874) is 2-(2-adamantylidene)propanoic acid.
What is the SMILES notation for 2-(2-adamantylidene)propanoic acid?
The canonical SMILES for 2-(2-adamantylidene)propanoic acid is CC(C(=O)O)=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantylidene)propanoic acid?
The InChIKey is CNVQMKYKOIMPKG-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H18O2/c1-7(13(14)15)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-11H,2-6H2,1H3,(H,14,15)/b12-7-.
What are the key properties of 2-(2-adamantylidene)propanoic acid?
2-(2-adamantylidene)propanoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylidene)propanoic acid is sourced from PubChem (CID 609874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).