3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid

C18H22N2O2 — CID 68908748

IUPAC3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C18H22N2O2/c1-12(14(21)22)13(2)18-6-15(3)4-16(8-18,10-19)7-17(5-15,9-18)11-20/h4-9H2,1-3H3,(H,21,22)
InChIKeyYDNAPPOALSWLGN-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.80
Rot. Bonds2

About 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid

3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid (PubChem CID 68908748) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid
PubChem CID68908748
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C18H22N2O2/c1-12(14(21)22)13(2)18-6-15(3)4-16(8-18,10-19)7-17(5-15,9-18)11-20/h4-9H2,1-3H3,(H,21,22)
InChIKeyYDNAPPOALSWLGN-UHFFFAOYSA-N
XLogP3.80
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
The IUPAC name of 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid (CID 68908748) is 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C12CC3(C)CC(C#N)(CC(C#N)(C3)C1)C2.
What is the InChIKey of 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
The InChIKey is YDNAPPOALSWLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12(14(21)22)13(2)18-6-15(3)4-16(8-18,10-19)7-17(5-15,9-18)11-20/h4-9H2,1-3H3,(H,21,22).
What are the key properties of 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid?
3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid has a molecular weight of 298.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 68908748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).