[3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate

C22H28O2 — CID 67938410

IUPAC[3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate
SMILESC=C1C2CC3CC(C2)CC1(c1cccc(OC(=O)C(C)(C)C)c1)C3
InChIInChI=1S/C22H28O2/c1-14-17-9-15-8-16(10-17)13-22(14,12-15)18-6-5-7-19(11-18)24-20(23)21(2,3)4/h5-7,11,15-17H,1,8-10,12-13H2,2-4H3
InChIKeyRRVPSOMCCWNGJW-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.27
Rot. Bonds2

About [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate

[3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 67938410) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate
PubChem CID67938410
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name[3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate
SMILESC=C1C2CC3CC(C2)CC1(c1cccc(OC(=O)C(C)(C)C)c1)C3
InChIInChI=1S/C22H28O2/c1-14-17-9-15-8-16(10-17)13-22(14,12-15)18-6-5-7-19(11-18)24-20(23)21(2,3)4/h5-7,11,15-17H,1,8-10,12-13H2,2-4H3
InChIKeyRRVPSOMCCWNGJW-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate (CID 67938410) is [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate is C=C1C2CC3CC(C2)CC1(c1cccc(OC(=O)C(C)(C)C)c1)C3.
What is the InChIKey of [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is RRVPSOMCCWNGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-14-17-9-15-8-16(10-17)13-22(14,12-15)18-6-5-7-19(11-18)24-20(23)21(2,3)4/h5-7,11,15-17H,1,8-10,12-13H2,2-4H3.
What are the key properties of [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate?
[3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 324.46 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylidene-1-adamantyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 67938410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).