1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol

C18H32O — CID 115796460

IUPAC1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol
SMILESCC12CC3CC(C)(C1)CC(CC(O)C(C)(C)C)(C3)C2
InChIInChI=1S/C18H32O/c1-15(2,3)14(19)9-18-8-13-6-16(4,11-18)10-17(5,7-13)12-18/h13-14,19H,6-12H2,1-5H3
InChIKeyNQJORHJVTMYJCQ-UHFFFAOYSA-N
MW264.45 g/mol
LogP4.78
Rot. Bonds2

About 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol

1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol (PubChem CID 115796460) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol
PubChem CID115796460
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol
SMILESCC12CC3CC(C)(C1)CC(CC(O)C(C)(C)C)(C3)C2
InChIInChI=1S/C18H32O/c1-15(2,3)14(19)9-18-8-13-6-16(4,11-18)10-17(5,7-13)12-18/h13-14,19H,6-12H2,1-5H3
InChIKeyNQJORHJVTMYJCQ-UHFFFAOYSA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol (CID 115796460) is 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol is CC12CC3CC(C)(C1)CC(CC(O)C(C)(C)C)(C3)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol?
The InChIKey is NQJORHJVTMYJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1-15(2,3)14(19)9-18-8-13-6-16(4,11-18)10-17(5,7-13)12-18/h13-14,19H,6-12H2,1-5H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol?
1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol has a molecular weight of 264.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 115796460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).