3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid

C18H23NO4 — CID 68909425

IUPAC3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCOC(=O)C12CC3CC(CC(CC(C#N)=C(C)C(=O)O)(C3)C1)C2
InChIInChI=1S/C18H23NO4/c1-11(15(20)21)14(9-19)8-17-4-12-3-13(5-17)7-18(6-12,10-17)16(22)23-2/h12-13H,3-8,10H2,1-2H3,(H,20,21)
InChIKeyOOEOPEWSQOSWAU-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.06
Rot. Bonds4

About 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid

3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid (PubChem CID 68909425) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid
PubChem CID68909425
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid
SMILESCOC(=O)C12CC3CC(CC(CC(C#N)=C(C)C(=O)O)(C3)C1)C2
InChIInChI=1S/C18H23NO4/c1-11(15(20)21)14(9-19)8-17-4-12-3-13(5-17)7-18(6-12,10-17)16(22)23-2/h12-13H,3-8,10H2,1-2H3,(H,20,21)
InChIKeyOOEOPEWSQOSWAU-UHFFFAOYSA-N
XLogP3.06
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid?
The IUPAC name of 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid (CID 68909425) is 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid is COC(=O)C12CC3CC(CC(CC(C#N)=C(C)C(=O)O)(C3)C1)C2.
What is the InChIKey of 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid?
The InChIKey is OOEOPEWSQOSWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(15(20)21)14(9-19)8-17-4-12-3-13(5-17)7-18(6-12,10-17)16(22)23-2/h12-13H,3-8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid?
3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid has a molecular weight of 317.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 68909425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).