CID 59514405

C6H12O — CID 59514405

IUPAC—
SMILES[CH]OCCCCC
InChIInChI=1S/C6H12O/c1-3-4-5-6-7-2/h2H,3-6H2,1H3
InChIKeyIWVKDVWIMKIFFC-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.86
Rot. Bonds4

About CID 59514405

CID 59514405 (PubChem CID 59514405) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol.

Molecular Properties

Compound NameCID 59514405
PubChem CID59514405
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name—
SMILES[CH]OCCCCC
InChIInChI=1S/C6H12O/c1-3-4-5-6-7-2/h2H,3-6H2,1H3
InChIKeyIWVKDVWIMKIFFC-UHFFFAOYSA-N
XLogP1.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze CID 59514405 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 59514405?
The IUPAC name of CID 59514405 (CID 59514405) is not available.
What is the SMILES notation for CID 59514405?
The canonical SMILES for CID 59514405 is [CH]OCCCCC.
What is the InChIKey of CID 59514405?
The InChIKey is IWVKDVWIMKIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-3-4-5-6-7-2/h2H,3-6H2,1H3.
What are the key properties of CID 59514405?
CID 59514405 has a molecular weight of 100.16 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59514405 is sourced from PubChem (CID 59514405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).