1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol

C16H28O2 — CID 115821585

IUPAC1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol
SMILESCC(C)OCC(O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H28O2/c1-11(2)18-9-14(17)16-7-12-4-13(8-16)6-15(3,5-12)10-16/h11-14,17H,4-10H2,1-3H3
InChIKeyCLXVDFOSCAIXND-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.38
Rot. Bonds4

About 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol

1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol (PubChem CID 115821585) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol.

Molecular Properties

Compound Name1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol
PubChem CID115821585
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol
SMILESCC(C)OCC(O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H28O2/c1-11(2)18-9-14(17)16-7-12-4-13(8-16)6-15(3,5-12)10-16/h11-14,17H,4-10H2,1-3H3
InChIKeyCLXVDFOSCAIXND-UHFFFAOYSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol?
The IUPAC name of 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol (CID 115821585) is 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol.
What is the SMILES notation for 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol?
The canonical SMILES for 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol is CC(C)OCC(O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol?
The InChIKey is CLXVDFOSCAIXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-11(2)18-9-14(17)16-7-12-4-13(8-16)6-15(3,5-12)10-16/h11-14,17H,4-10H2,1-3H3.
What are the key properties of 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol?
1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol has a molecular weight of 252.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol is sourced from PubChem (CID 115821585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).