(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate

C20H24O5 — CID 163756786

IUPAC(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)OC23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C20H24O5/c1-13(21)16-2-4-17(5-3-16)24-11-18(22)25-20-9-14-6-15(10-20)8-19(23,7-14)12-20/h2-5,14-15,23H,6-12H2,1H3
InChIKeyLUTIQXAWLRIQFG-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.89
Rot. Bonds5

About (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate

(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate (PubChem CID 163756786) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
PubChem CID163756786
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)OC23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C20H24O5/c1-13(21)16-2-4-17(5-3-16)24-11-18(22)25-20-9-14-6-15(10-20)8-19(23,7-14)12-20/h2-5,14-15,23H,6-12H2,1H3
InChIKeyLUTIQXAWLRIQFG-UHFFFAOYSA-N
XLogP2.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
[4-[2-[[3,5-bis(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-hydroxy-5-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 159381141
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
1-[4-(iodomethoxy)phenyl]ethanone
CID 118233287
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151
[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate
CID 58264777

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate (CID 163756786) is (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate is CC(=O)c1ccc(OCC(=O)OC23CC4CC(CC(O)(C4)C2)C3)cc1.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate?
The InChIKey is LUTIQXAWLRIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-13(21)16-2-4-17(5-3-16)24-11-18(22)25-20-9-14-6-15(10-20)8-19(23,7-14)12-20/h2-5,14-15,23H,6-12H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate?
(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate has a molecular weight of 344.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate is sourced from PubChem (CID 163756786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).