pentoxymethylcyclohexane

C12H24O — CID 23119223

IUPACpentoxymethylcyclohexane
SMILESCCCCCOCC1CCCCC1
InChIInChI=1S/C12H24O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h12H,2-11H2,1H3
InChIKeyXPZPDNSMSVUZOD-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.77
Rot. Bonds6

About pentoxymethylcyclohexane

pentoxymethylcyclohexane (PubChem CID 23119223) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is pentoxymethylcyclohexane.

Molecular Properties

Compound Namepentoxymethylcyclohexane
PubChem CID23119223
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Namepentoxymethylcyclohexane
SMILESCCCCCOCC1CCCCC1
InChIInChI=1S/C12H24O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h12H,2-11H2,1H3
InChIKeyXPZPDNSMSVUZOD-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze pentoxymethylcyclohexane 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 pentoxymethylcyclohexane?
The IUPAC name of pentoxymethylcyclohexane (CID 23119223) is pentoxymethylcyclohexane.
What is the SMILES notation for pentoxymethylcyclohexane?
The canonical SMILES for pentoxymethylcyclohexane is CCCCCOCC1CCCCC1.
What is the InChIKey of pentoxymethylcyclohexane?
The InChIKey is XPZPDNSMSVUZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h12H,2-11H2,1H3.
What are the key properties of pentoxymethylcyclohexane?
pentoxymethylcyclohexane has a molecular weight of 184.32 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentoxymethylcyclohexane is sourced from PubChem (CID 23119223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).