CID 59694555

C6H12O — CID 59694555

IUPAC—
SMILES[CH]OCC(C)(C)C
InChIInChI=1S/C6H12O/c1-6(2,3)5-7-4/h4H,5H2,1-3H3
InChIKeyWMBNADAUNHFPFW-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.72
Rot. Bonds1

About CID 59694555

CID 59694555 (PubChem CID 59694555) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol.

Molecular Properties

Compound NameCID 59694555
PubChem CID59694555
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name—
SMILES[CH]OCC(C)(C)C
InChIInChI=1S/C6H12O/c1-6(2,3)5-7-4/h4H,5H2,1-3H3
InChIKeyWMBNADAUNHFPFW-UHFFFAOYSA-N
XLogP1.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze CID 59694555 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 CID 59694555?
The IUPAC name of CID 59694555 (CID 59694555) is not available.
What is the SMILES notation for CID 59694555?
The canonical SMILES for CID 59694555 is [CH]OCC(C)(C)C.
What is the InChIKey of CID 59694555?
The InChIKey is WMBNADAUNHFPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-6(2,3)5-7-4/h4H,5H2,1-3H3.
What are the key properties of CID 59694555?
CID 59694555 has a molecular weight of 100.16 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59694555 is sourced from PubChem (CID 59694555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).