[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate

C16H26O3 — CID 58887213

IUPAC[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C16H26O3/c1-3-11(2)14(18)19-16-7-12-4-13(8-16)6-15(5-12,9-16)10-17/h11-13,17H,3-10H2,1-2H3
InChIKeyKVSSRZHLQLJQAN-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.91
Rot. Bonds4

About [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate

[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate (PubChem CID 58887213) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
PubChem CID58887213
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C16H26O3/c1-3-11(2)14(18)19-16-7-12-4-13(8-16)6-15(5-12,9-16)10-17/h11-13,17H,3-10H2,1-2H3
InChIKeyKVSSRZHLQLJQAN-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(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
(3,5-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-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
CID 146177999
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
CID 58225798

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate?
The IUPAC name of [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate (CID 58887213) is [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate.
What is the SMILES notation for [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate?
The canonical SMILES for [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2.
What is the InChIKey of [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate?
The InChIKey is KVSSRZHLQLJQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-11(2)14(18)19-16-7-12-4-13(8-16)6-15(5-12,9-16)10-17/h11-13,17H,3-10H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate?
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate has a molecular weight of 266.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate is sourced from PubChem (CID 58887213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).