methyl 2-(1-adamantyl)-2-hydroxyacetate

C13H20O3 — CID 24795488

IUPACmethyl 2-(1-adamantyl)-2-hydroxyacetate
SMILESCO[14C](=O)C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O3/c1-16-12(15)11(14)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-11,14H,2-7H2,1H3/i12+2
InChIKeyJRLQGKJGLMVBFI-HVRMQOCCSA-N
MW226.29 g/mol
LogP1.74
Rot. Bonds2

About methyl 2-(1-adamantyl)-2-hydroxyacetate

methyl 2-(1-adamantyl)-2-hydroxyacetate (PubChem CID 24795488) has the molecular formula C13H20O3 and a molecular weight of 226.29 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-hydroxyacetate
PubChem CID24795488
Molecular FormulaC13H20O3
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Namemethyl 2-(1-adamantyl)-2-hydroxyacetate
SMILESCO[14C](=O)C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O3/c1-16-12(15)11(14)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-11,14H,2-7H2,1H3/i12+2
InChIKeyJRLQGKJGLMVBFI-HVRMQOCCSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-1-adamantyl(methoxy)methanol
CID 124639055
[(1R)-1-(1-adamantyl)-2-methoxy-2-oxoethyl]azanium
CID 7482124
methyl 2-(1-adamantyl)-2-oxoacetate
CID 24795485
1-(1-adamantyl)pentan-1-ol
CID 584500
(R)-1-adamantyl-(4-methoxyphenyl)methanol
CID 7064962
N-[1-(1-adamantyl)ethyl]-2-methoxypropanamide
CID 47300282
(R)-1-adamantyl(hydroxy)methanesulfonate
CID 8741597
(1S)-1-(1-adamantyl)-N-methoxyethanamine
CID 164724198
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
1-(1-adamantyl)octan-1-ol
CID 63411073
(2S)-2-(1-adamantyl)-2-trimethylsilyloxyacetaldehyde
CID 125497007
ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-hydroxyacetate (CID 24795488) is methyl 2-(1-adamantyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-hydroxyacetate is CO[14C](=O)C(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-hydroxyacetate?
The InChIKey is JRLQGKJGLMVBFI-HVRMQOCCSA-N. The full InChI is InChI=1S/C13H20O3/c1-16-12(15)11(14)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-11,14H,2-7H2,1H3/i12+2.
What are the key properties of methyl 2-(1-adamantyl)-2-hydroxyacetate?
methyl 2-(1-adamantyl)-2-hydroxyacetate has a molecular weight of 226.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-hydroxyacetate is sourced from PubChem (CID 24795488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).