2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol

C16H28O2 — CID 4260717

IUPAC2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol
SMILESCC(C)(O)C12CC3CC(C1)CC(C(C)(C)O)(C3)C2
InChIInChI=1S/C16H28O2/c1-13(2,17)15-6-11-5-12(7-15)9-16(8-11,10-15)14(3,4)18/h11-12,17-18H,5-10H2,1-4H3
InChIKeyIZDGERAJICQHIQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.11
Rot. Bonds2

About 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol

2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol (PubChem CID 4260717) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol
PubChem CID4260717
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol
SMILESCC(C)(O)C12CC3CC(C1)CC(C(C)(C)O)(C3)C2
InChIInChI=1S/C16H28O2/c1-13(2,17)15-6-11-5-12(7-15)9-16(8-11,10-15)14(3,4)18/h11-12,17-18H,5-10H2,1-4H3
InChIKeyIZDGERAJICQHIQ-UHFFFAOYSA-N
XLogP3.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol?
The IUPAC name of 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol (CID 4260717) is 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol.
What is the SMILES notation for 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol?
The canonical SMILES for 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol is CC(C)(O)C12CC3CC(C1)CC(C(C)(C)O)(C3)C2.
What is the InChIKey of 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol?
The InChIKey is IZDGERAJICQHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2,17)15-6-11-5-12(7-15)9-16(8-11,10-15)14(3,4)18/h11-12,17-18H,5-10H2,1-4H3.
What are the key properties of 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol?
2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol has a molecular weight of 252.40 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol is sourced from PubChem (CID 4260717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).