(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate

C16H26O4 — CID 18336296

IUPAC(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C16H26O4/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16/h11,18-19H,4-10H2,1-3H3
InChIKeyAGHKORFOMFRIHF-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.16
Rot. Bonds3

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate (PubChem CID 18336296) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
PubChem CID18336296
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C16H26O4/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16/h11,18-19H,4-10H2,1-3H3
InChIKeyAGHKORFOMFRIHF-UHFFFAOYSA-N
XLogP2.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 161255801
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 91027061
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2,2-dimethylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate
CID 161421383
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 58040843
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate (CID 18336296) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is AGHKORFOMFRIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16/h11,18-19H,4-10H2,1-3H3.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate?
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 282.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 18336296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).