(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C31H50O5 — CID 91268785

IUPAC(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H26O2.C15H24O3/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15/h10-14H,4-9H2,1-3H3;10-12,17H,3-9H2,1-2H3
InChIKeyNUXOELZHTBENCL-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.45
Rot. Bonds6

About (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 91268785) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
PubChem CID91268785
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H26O2.C15H24O3/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15/h10-14H,4-9H2,1-3H3;10-12,17H,3-9H2,1-2H3
InChIKeyNUXOELZHTBENCL-UHFFFAOYSA-N
XLogP6.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 160784293
(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
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 158326491
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 162069874
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 157145485
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 157088497
(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90747354

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 91268785) is (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The InChIKey is NUXOELZHTBENCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C15H24O3/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15/h10-14H,4-9H2,1-3H3;10-12,17H,3-9H2,1-2H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 502.74 g/mol, XLogP of 6.45, 6 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-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91268785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).