2-ethyladamantan-2-ol;2-methylprop-2-enoic acid

C16H26O3 — CID 67279681

IUPAC2-ethyladamantan-2-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H20O.C4H6O2/c1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;1-3(2)4(5)6/h8-11,13H,2-7H2,1H3;1H2,2H3,(H,5,6)
InChIKeyAEHKJEAOFPUJRU-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.23
Rot. Bonds2

About 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid

2-ethyladamantan-2-ol;2-methylprop-2-enoic acid (PubChem CID 67279681) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-ethyladamantan-2-ol;2-methylprop-2-enoic acid
PubChem CID67279681
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-ethyladamantan-2-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H20O.C4H6O2/c1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;1-3(2)4(5)6/h8-11,13H,2-7H2,1H3;1H2,2H3,(H,5,6)
InChIKeyAEHKJEAOFPUJRU-UHFFFAOYSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid?
The IUPAC name of 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid (CID 67279681) is 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid?
The canonical SMILES for 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCC1(O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid?
The InChIKey is AEHKJEAOFPUJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O.C4H6O2/c1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;1-3(2)4(5)6/h8-11,13H,2-7H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid?
2-ethyladamantan-2-ol;2-methylprop-2-enoic acid has a molecular weight of 266.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyladamantan-2-ol;2-methylprop-2-enoic acid is sourced from PubChem (CID 67279681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).