2-(1-adamantyl)hexan-2-yl 2-methylbutanoate

C21H36O2 — CID 58927090

IUPAC2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
SMILESCCCCC(C)(OC(=O)C(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O2/c1-5-7-8-20(4,23-19(22)15(3)6-2)21-12-16-9-17(13-21)11-18(10-16)14-21/h15-18H,5-14H2,1-4H3
InChIKeyMRRXTNIKVAUNKS-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.74
Rot. Bonds7

About 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate

2-(1-adamantyl)hexan-2-yl 2-methylbutanoate (PubChem CID 58927090) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
PubChem CID58927090
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
SMILESCCCCC(C)(OC(=O)C(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O2/c1-5-7-8-20(4,23-19(22)15(3)6-2)21-12-16-9-17(13-21)11-18(10-16)14-21/h15-18H,5-14H2,1-4H3
InChIKeyMRRXTNIKVAUNKS-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
The IUPAC name of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate (CID 58927090) is 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
The canonical SMILES for 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate is CCCCC(C)(OC(=O)C(C)CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
The InChIKey is MRRXTNIKVAUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-7-8-20(4,23-19(22)15(3)6-2)21-12-16-9-17(13-21)11-18(10-16)14-21/h15-18H,5-14H2,1-4H3.
What are the key properties of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
2-(1-adamantyl)hexan-2-yl 2-methylbutanoate has a molecular weight of 320.52 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate is sourced from PubChem (CID 58927090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).