3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid

C17H23NO3 — CID 68906425

IUPAC3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid
SMILESCC(=CC12CC3(C)CC(C#N)(C1)CC(CO)(C3)C2)C(=O)O
InChIInChI=1S/C17H23NO3/c1-12(13(20)21)3-15-4-14(2)5-16(7-15,10-18)9-17(6-14,8-15)11-19/h3,19H,4-9,11H2,1-2H3,(H,20,21)
InChIKeyRZHQMFHZCNQGQO-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid

3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid (PubChem CID 68906425) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid
PubChem CID68906425
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid
SMILESCC(=CC12CC3(C)CC(C#N)(C1)CC(CO)(C3)C2)C(=O)O
InChIInChI=1S/C17H23NO3/c1-12(13(20)21)3-15-4-14(2)5-16(7-15,10-18)9-17(6-14,8-15)11-19/h3,19H,4-9,11H2,1-2H3,(H,20,21)
InChIKeyRZHQMFHZCNQGQO-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 ≤ 500289.38
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid (CID 68906425) is 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid is CC(=CC12CC3(C)CC(C#N)(C1)CC(CO)(C3)C2)C(=O)O.
What is the InChIKey of 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid?
The InChIKey is RZHQMFHZCNQGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(13(20)21)3-15-4-14(2)5-16(7-15,10-18)9-17(6-14,8-15)11-19/h3,19H,4-9,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid?
3-[3-cyano-5-(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid has a molecular weight of 289.38 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)-7-methyl-1-adamantyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68906425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).