(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one

C14H28O3 — CID 153298942

IUPAC(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
SMILESCC(C)(C)CC[C@@H](CO)[C@@H](O)C(=O)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-13(2,3)8-7-10(9-15)11(16)12(17)14(4,5)6/h10-11,15-16H,7-9H2,1-6H3/t10-,11+/m0/s1
InChIKeyJVJXTZGTFXQMPB-WDEREUQCSA-N
MW244.37 g/mol
LogP2.40
Rot. Bonds5

About (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one

(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one (PubChem CID 153298942) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
PubChem CID153298942
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
SMILESCC(C)(C)CC[C@@H](CO)[C@@H](O)C(=O)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-13(2,3)8-7-10(9-15)11(16)12(17)14(4,5)6/h10-11,15-16H,7-9H2,1-6H3/t10-,11+/m0/s1
InChIKeyJVJXTZGTFXQMPB-WDEREUQCSA-N
XLogP2.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-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 (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one?
The IUPAC name of (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one (CID 153298942) is (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one?
The canonical SMILES for (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one is CC(C)(C)CC[C@@H](CO)[C@@H](O)C(=O)C(C)(C)C.
What is the InChIKey of (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one?
The InChIKey is JVJXTZGTFXQMPB-WDEREUQCSA-N. The full InChI is InChI=1S/C14H28O3/c1-13(2,3)8-7-10(9-15)11(16)12(17)14(4,5)6/h10-11,15-16H,7-9H2,1-6H3/t10-,11+/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one?
(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one has a molecular weight of 244.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one is sourced from PubChem (CID 153298942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).