3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid

C16H21NO3 — CID 68910903

IUPAC3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid
SMILESCC(=CC12CC3(C)CC(O)(CC(C#N)(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H21NO3/c1-11(12(18)19)3-14-4-13(2)5-15(7-14,10-17)9-16(20,6-13)8-14/h3,20H,4-9H2,1-2H3,(H,18,19)
InChIKeyCVTKCANPNHVERE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds2

About 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid

3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid (PubChem CID 68910903) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid
PubChem CID68910903
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid
SMILESCC(=CC12CC3(C)CC(O)(CC(C#N)(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H21NO3/c1-11(12(18)19)3-14-4-13(2)5-15(7-14,10-17)9-16(20,6-13)8-14/h3,20H,4-9H2,1-2H3,(H,18,19)
InChIKeyCVTKCANPNHVERE-UHFFFAOYSA-N
XLogP2.63
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.63
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

methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate
CID 140644648
3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid
CID 68786296
(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766618
(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
CID 139726140
3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909050
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
CID 21029123
1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 4179634
methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate
CID 140644663
(E)-3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid
CID 68856519
3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid
CID 54180047
tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid
CID 57465640

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid (CID 68910903) is 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid is CC(=CC12CC3(C)CC(O)(CC(C#N)(C3)C1)C2)C(=O)O.
What is the InChIKey of 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid?
The InChIKey is CVTKCANPNHVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(12(18)19)3-14-4-13(2)5-15(7-14,10-17)9-16(20,6-13)8-14/h3,20H,4-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid?
3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 68910903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).