2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid

C28H46O4 — CID 174905992

IUPAC2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)C1(O)C2CC3CC(C2)CC1C3.CCC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22O.C12H20O.C3H4O2/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9;1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;1-2-3(4)5/h8-12,14H,3-7H2,1-2H3;8-11,13H,2-7H2,1H3;2H,1H2,(H,4,5)
InChIKeyCHKNDFMBVGCDOA-UHFFFAOYSA-N
MW446.67 g/mol
LogP5.67
Rot. Bonds3

About 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid

2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid (PubChem CID 174905992) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid.

Molecular Properties

Compound Name2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid
PubChem CID174905992
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)C1(O)C2CC3CC(C2)CC1C3.CCC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22O.C12H20O.C3H4O2/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9;1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;1-2-3(4)5/h8-12,14H,3-7H2,1-2H3;8-11,13H,2-7H2,1H3;2H,1H2,(H,4,5)
InChIKeyCHKNDFMBVGCDOA-UHFFFAOYSA-N
XLogP5.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methyl-2-adamantyl) (E)-but-2-enedioate
CID 18332143
(2-Methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 22385460
(2-Ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 22385464
(2-Ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 22389975
(2-Ethyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 22389976
(2-Methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 22389977
(2-Methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 22389983
(2-Methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 22389984
Bis(2-methyl-2-adamantyl) but-2-enedioate
CID 54026034
[2-(3-Methylcyclohexyl)-2-adamantyl] prop-2-enoate
CID 57760285
[2-(2,3-Dimethylcyclohexyl)-2-adamantyl] prop-2-enoate
CID 57760579
2-Ethyladamantan-2-ol;2-methylprop-2-enoic acid
CID 67279681

Frequently Asked Questions

What is the IUPAC name of 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid?
The IUPAC name of 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid (CID 174905992) is 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid.
What is the SMILES notation for 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid?
The canonical SMILES for 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid is C=CC(=O)O.CC(C)C1(O)C2CC3CC(C2)CC1C3.CCC1(O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid?
The InChIKey is CHKNDFMBVGCDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O.C12H20O.C3H4O2/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9;1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;1-2-3(4)5/h8-12,14H,3-7H2,1-2H3;8-11,13H,2-7H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid?
2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid has a molecular weight of 446.67 g/mol, XLogP of 5.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyladamantan-2-ol;2-propan-2-yladamantan-2-ol;prop-2-enoic acid is sourced from PubChem (CID 174905992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).