(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate

C17H28O3 — CID 59229073

IUPAC(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C17H28O3/c1-4-16(2,3)15(19)20-10-17-7-11-5-12(8-17)14(18)13(6-11)9-17/h11-14,18H,4-10H2,1-3H3
InChIKeyIRMDREYDNQGSHQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.15
Rot. Bonds4

About (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate

(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate (PubChem CID 59229073) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
PubChem CID59229073
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C17H28O3/c1-4-16(2,3)15(19)20-10-17-7-11-5-12(8-17)14(18)13(6-11)9-17/h11-14,18H,4-10H2,1-3H3
InChIKeyIRMDREYDNQGSHQ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate (CID 59229073) is (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC12CC3CC(C1)C(O)C(C3)C2.
What is the InChIKey of (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate?
The InChIKey is IRMDREYDNQGSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-16(2,3)15(19)20-10-17-7-11-5-12(8-17)14(18)13(6-11)9-17/h11-14,18H,4-10H2,1-3H3.
What are the key properties of (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate?
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate has a molecular weight of 280.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59229073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).