4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one

C16H26O2 — CID 72790057

IUPAC4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one
SMILESCC(=O)CCC1C2CC3CC(C2)CC1(CCO)C3
InChIInChI=1S/C16H26O2/c1-11(18)2-3-15-14-7-12-6-13(8-14)10-16(15,9-12)4-5-17/h12-15,17H,2-10H2,1H3
InChIKeyHVZQUZPQASHQRO-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.18
Rot. Bonds5

About 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one

4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one (PubChem CID 72790057) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one.

Molecular Properties

Compound Name4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one
PubChem CID72790057
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one
SMILESCC(=O)CCC1C2CC3CC(C2)CC1(CCO)C3
InChIInChI=1S/C16H26O2/c1-11(18)2-3-15-14-7-12-6-13(8-14)10-16(15,9-12)4-5-17/h12-15,17H,2-10H2,1H3
InChIKeyHVZQUZPQASHQRO-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one?
The IUPAC name of 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one (CID 72790057) is 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one.
What is the SMILES notation for 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one?
The canonical SMILES for 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one is CC(=O)CCC1C2CC3CC(C2)CC1(CCO)C3.
What is the InChIKey of 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one?
The InChIKey is HVZQUZPQASHQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(18)2-3-15-14-7-12-6-13(8-14)10-16(15,9-12)4-5-17/h12-15,17H,2-10H2,1H3.
What are the key properties of 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one?
4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one has a molecular weight of 250.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxyethyl)-2-adamantyl]butan-2-one is sourced from PubChem (CID 72790057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).