(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate

C17H28O3 — CID 129308989

IUPAC(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
SMILESCCC(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)C
InChIInChI=1S/C17H28O3/c1-4-14(11(2)3)15(18)20-17-8-12-5-13(9-17)7-16(19,6-12)10-17/h11-14,19H,4-10H2,1-3H3
InChIKeyFJHSEJNAXZHHQG-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.30
Rot. Bonds4

About (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate

(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate (PubChem CID 129308989) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
PubChem CID129308989
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
SMILESCCC(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)C
InChIInChI=1S/C17H28O3/c1-4-14(11(2)3)15(18)20-17-8-12-5-13(9-17)7-16(19,6-12)10-17/h11-14,19H,4-10H2,1-3H3
InChIKeyFJHSEJNAXZHHQG-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
(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-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
CID 91565761
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate (CID 129308989) is (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate is CCC(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)C.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate?
The InChIKey is FJHSEJNAXZHHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-14(11(2)3)15(18)20-17-8-12-5-13(9-17)7-16(19,6-12)10-17/h11-14,19H,4-10H2,1-3H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate?
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate has a molecular weight of 280.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate is sourced from PubChem (CID 129308989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).