3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid

C18H25NO2 — CID 68908146

IUPAC3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C18H25NO2/c1-12(14(20)21)13(2)18-8-15(3)5-16(4,9-18)7-17(6-15,10-18)11-19/h5-10H2,1-4H3,(H,20,21)
InChIKeyCUNNFVICEORYRC-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.30
Rot. Bonds2

About 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid

3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid (PubChem CID 68908146) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid
PubChem CID68908146
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C18H25NO2/c1-12(14(20)21)13(2)18-8-15(3)5-16(4,9-18)7-17(6-15,10-18)11-19/h5-10H2,1-4H3,(H,20,21)
InChIKeyCUNNFVICEORYRC-UHFFFAOYSA-N
XLogP4.30
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.30
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-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid?
The IUPAC name of 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid (CID 68908146) is 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C12CC3(C)CC(C)(CC(C#N)(C3)C1)C2.
What is the InChIKey of 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid?
The InChIKey is CUNNFVICEORYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(14(20)21)13(2)18-8-15(3)5-16(4,9-18)7-17(6-15,10-18)11-19/h5-10H2,1-4H3,(H,20,21).
What are the key properties of 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid?
3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid has a molecular weight of 287.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 68908146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).