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

C17H28O3 — CID 79308018

IUPACethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O3/c1-4-20-15(18)16(3,19)11(2)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-14,19H,4-10H2,1-3H3
InChIKeyBVSJRZKSRZKRSN-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.15
Rot. Bonds4

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

ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate (PubChem CID 79308018) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
PubChem CID79308018
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O3/c1-4-20-15(18)16(3,19)11(2)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-14,19H,4-10H2,1-3H3
InChIKeyBVSJRZKSRZKRSN-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 ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate (CID 79308018) is ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate is CCOC(=O)C(C)(O)C(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate?
The InChIKey is BVSJRZKSRZKRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-20-15(18)16(3,19)11(2)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-14,19H,4-10H2,1-3H3.
What are the key properties of ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate?
ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate 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 ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 79308018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).