1-(1-adamantyl)ethanol

C12H20O — CID 2769713

IUPAC1-(1-adamantyl)ethanol
SMILESCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3
InChIKeyYALBLVPSPRKDJI-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.58
Rot. Bonds1

About 1-(1-adamantyl)ethanol

1-(1-adamantyl)ethanol (PubChem CID 2769713) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(1-adamantyl)ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)ethanol
PubChem CID2769713
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(1-adamantyl)ethanol
SMILESCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3
InChIKeyYALBLVPSPRKDJI-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)ethanol?
The IUPAC name of 1-(1-adamantyl)ethanol (CID 2769713) is 1-(1-adamantyl)ethanol.
What is the SMILES notation for 1-(1-adamantyl)ethanol?
The canonical SMILES for 1-(1-adamantyl)ethanol is CC(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)ethanol?
The InChIKey is YALBLVPSPRKDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3.
What are the key properties of 1-(1-adamantyl)ethanol?
1-(1-adamantyl)ethanol has a molecular weight of 180.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)ethanol is sourced from PubChem (CID 2769713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).