[5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane

C18H34Cl2O2 — CID 174162089

IUPAC[5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane
SMILESCCCOCC(CCC(Cl)Cl)(COCCC)C1CCCCC1
InChIInChI=1S/C18H34Cl2O2/c1-3-12-21-14-18(11-10-17(19)20,15-22-13-4-2)16-8-6-5-7-9-16/h16-17H,3-15H2,1-2H3
InChIKeyLPGVVIPVUGMSKD-UHFFFAOYSA-N
MW353.37 g/mol
LogP5.99
Rot. Bonds12

About [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane

[5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane (PubChem CID 174162089) has the molecular formula C18H34Cl2O2 and a molecular weight of 353.37 g/mol. Its IUPAC name is [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane.

Molecular Properties

Compound Name[5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane
PubChem CID174162089
Molecular FormulaC18H34Cl2O2
Molecular Weight353.37 g/mol
Exact Mass352.19
IUPAC Name[5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane
SMILESCCCOCC(CCC(Cl)Cl)(COCCC)C1CCCCC1
InChIInChI=1S/C18H34Cl2O2/c1-3-12-21-14-18(11-10-17(19)20,15-22-13-4-2)16-8-6-5-7-9-16/h16-17H,3-15H2,1-2H3
InChIKeyLPGVVIPVUGMSKD-UHFFFAOYSA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane 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 [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane?
The IUPAC name of [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane (CID 174162089) is [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane.
What is the SMILES notation for [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane?
The canonical SMILES for [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane is CCCOCC(CCC(Cl)Cl)(COCCC)C1CCCCC1.
What is the InChIKey of [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane?
The InChIKey is LPGVVIPVUGMSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Cl2O2/c1-3-12-21-14-18(11-10-17(19)20,15-22-13-4-2)16-8-6-5-7-9-16/h16-17H,3-15H2,1-2H3.
What are the key properties of [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane?
[5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane has a molecular weight of 353.37 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dichloro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane is sourced from PubChem (CID 174162089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).