2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one

C31H60O4 — CID 102273958

IUPAC2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one
SMILESO=C1CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CO)CO1
InChIInChI=1S/C31H60O4/c32-28-30-29-35-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-30/h30,32H,1-29H2
InChIKeyNONSYIYYKZRLJU-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.06
Rot. Bonds1

About 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one

2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one (PubChem CID 102273958) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one
PubChem CID102273958
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one
SMILESO=C1CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CO)CO1
InChIInChI=1S/C31H60O4/c32-28-30-29-35-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-30/h30,32H,1-29H2
InChIKeyNONSYIYYKZRLJU-UHFFFAOYSA-N
XLogP9.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-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 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one?
The IUPAC name of 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one (CID 102273958) is 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one.
What is the SMILES notation for 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one?
The canonical SMILES for 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one is O=C1CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CO)CO1.
What is the InChIKey of 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one?
The InChIKey is NONSYIYYKZRLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c32-28-30-29-35-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-30/h30,32H,1-29H2.
What are the key properties of 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one?
2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one has a molecular weight of 496.82 g/mol, XLogP of 9.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,4-dioxacyclodotriacontan-5-one is sourced from PubChem (CID 102273958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).