(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate

C16H26O4 — CID 58975850

IUPAC(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(O)(CC(OC)(C3)C1)C2
InChIInChI=1S/C16H26O4/c1-4-11(2)13(17)20-16-7-12-5-14(18,9-16)8-15(6-12,10-16)19-3/h11-12,18H,4-10H2,1-3H3
InChIKeyILZVGCAXPYBCRD-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.43
Rot. Bonds4

About (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate

(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate (PubChem CID 58975850) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
PubChem CID58975850
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(O)(CC(OC)(C3)C1)C2
InChIInChI=1S/C16H26O4/c1-4-11(2)13(17)20-16-7-12-5-14(18,9-16)8-15(6-12,10-16)19-3/h11-12,18H,4-10H2,1-3H3
InChIKeyILZVGCAXPYBCRD-UHFFFAOYSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
(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
[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-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
(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-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate
CID 90843040
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate?
The IUPAC name of (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate (CID 58975850) is (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate.
What is the SMILES notation for (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate?
The canonical SMILES for (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(O)(CC(OC)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate?
The InChIKey is ILZVGCAXPYBCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-11(2)13(17)20-16-7-12-5-14(18,9-16)8-15(6-12,10-16)19-3/h11-12,18H,4-10H2,1-3H3.
What are the key properties of (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate?
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate has a molecular weight of 282.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 58975850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).