phenyl 3-(1-adamantyl)-2-methylprop-2-enoate

C20H24O2 — CID 175100118

IUPACphenyl 3-(1-adamantyl)-2-methylprop-2-enoate
SMILESCC(=CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccccc1
InChIInChI=1S/C20H24O2/c1-14(19(21)22-18-5-3-2-4-6-18)10-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-6,10,15-17H,7-9,11-13H2,1H3
InChIKeyOKXFVDSDESAOFX-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.75
Rot. Bonds3

About phenyl 3-(1-adamantyl)-2-methylprop-2-enoate

phenyl 3-(1-adamantyl)-2-methylprop-2-enoate (PubChem CID 175100118) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is phenyl 3-(1-adamantyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namephenyl 3-(1-adamantyl)-2-methylprop-2-enoate
PubChem CID175100118
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Namephenyl 3-(1-adamantyl)-2-methylprop-2-enoate
SMILESCC(=CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccccc1
InChIInChI=1S/C20H24O2/c1-14(19(21)22-18-5-3-2-4-6-18)10-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-6,10,15-17H,7-9,11-13H2,1H3
InChIKeyOKXFVDSDESAOFX-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(1-adamantyl)-2-methylprop-2-enoate?
The IUPAC name of phenyl 3-(1-adamantyl)-2-methylprop-2-enoate (CID 175100118) is phenyl 3-(1-adamantyl)-2-methylprop-2-enoate.
What is the SMILES notation for phenyl 3-(1-adamantyl)-2-methylprop-2-enoate?
The canonical SMILES for phenyl 3-(1-adamantyl)-2-methylprop-2-enoate is CC(=CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-(1-adamantyl)-2-methylprop-2-enoate?
The InChIKey is OKXFVDSDESAOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-14(19(21)22-18-5-3-2-4-6-18)10-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-6,10,15-17H,7-9,11-13H2,1H3.
What are the key properties of phenyl 3-(1-adamantyl)-2-methylprop-2-enoate?
phenyl 3-(1-adamantyl)-2-methylprop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1-adamantyl)-2-methylprop-2-enoate is sourced from PubChem (CID 175100118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).