[3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate

C23H30O3 — CID 11111010

IUPAC[3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H30O3/c1-23(2,3)22(24)26-19-7-5-6-16(13-19)21(25-4)20-17-9-14-8-15(11-17)12-18(20)10-14/h5-7,13-15,17-18H,8-12H2,1-4H3/b21-20-
InChIKeyGIZDTTWUVFNVRY-MRCUWXFGSA-N
MW354.49 g/mol
LogP5.45
Rot. Bonds3

About [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate

[3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 11111010) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID11111010
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H30O3/c1-23(2,3)22(24)26-19-7-5-6-16(13-19)21(25-4)20-17-9-14-8-15(11-17)12-18(20)10-14/h5-7,13-15,17-18H,8-12H2,1-4H3/b21-20-
InChIKeyGIZDTTWUVFNVRY-MRCUWXFGSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate (CID 11111010) is [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate is COC(=C1C2CC3CC(C2)CC1C3)c1cccc(OC(=O)C(C)(C)C)c1.
What is the InChIKey of [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is GIZDTTWUVFNVRY-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H30O3/c1-23(2,3)22(24)26-19-7-5-6-16(13-19)21(25-4)20-17-9-14-8-15(11-17)12-18(20)10-14/h5-7,13-15,17-18H,8-12H2,1-4H3/b21-20-.
What are the key properties of [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate?
[3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 354.49 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-adamantylidene(methoxy)methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11111010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).