3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid

C17H23NO3 — CID 68908888

IUPAC3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(C#N)(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H23NO3/c1-11(14(20)21)12(2)17-5-13-3-15(7-17,9-18)6-16(4-13,8-17)10-19/h13,19H,3-8,10H2,1-2H3,(H,20,21)
InChIKeyJYSQLZMJAYBILD-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid

3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid (PubChem CID 68908888) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
PubChem CID68908888
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(C#N)(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H23NO3/c1-11(14(20)21)12(2)17-5-13-3-15(7-17,9-18)6-16(4-13,8-17)10-19/h13,19H,3-8,10H2,1-2H3,(H,20,21)
InChIKeyJYSQLZMJAYBILD-UHFFFAOYSA-N
XLogP2.88
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
CID 68549787
3-(1-Adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
CID 68549790
3-[3-(Hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
CID 68906386
3-[3-Cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid
CID 68906425
3-(3-Cyano-5,7-dimethyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68908146
3-(3,5-Dicyano-7-methyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68908748
3-(3-Cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909050
3-[3,5-Bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid
CID 68909089
3-Cyano-4-(3-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909425
3-(3-Cyano-5-methoxycarbonyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909426
3-[3-(Hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid
CID 68909442
3-[3-(Hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid
CID 68909949

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid?
The IUPAC name of 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid (CID 68908888) is 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid?
The canonical SMILES for 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C12CC3CC(C#N)(CC(CO)(C3)C1)C2.
What is the InChIKey of 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid?
The InChIKey is JYSQLZMJAYBILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(14(20)21)12(2)17-5-13-3-15(7-17,9-18)6-16(4-13,8-17)10-19/h13,19H,3-8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid?
3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 68908888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).