hexakis(dichloromethane);ethyl acetate;bis(hexane)

C22H48Cl12O2 — CID 173231857

IUPAChexakis(dichloromethane);ethyl acetate;bis(hexane)
SMILESCCCCCC.CCCCCC.CCOC(C)=O.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
InChIInChI=1S/2C6H14.C4H8O2.6CH2Cl2/c2*1-3-5-6-4-2;1-3-6-4(2)5;6*2-1-3/h2*3-6H2,1-2H3;3H2,1-2H3;6*1H2
InChIKeyHDGAQNCJRZDCQB-UHFFFAOYSA-N
MW770.06 g/mol
LogP14.27
Rot. Bonds7

About hexakis(dichloromethane);ethyl acetate;bis(hexane)

hexakis(dichloromethane);ethyl acetate;bis(hexane) (PubChem CID 173231857) has the molecular formula C22H48Cl12O2 and a molecular weight of 770.06 g/mol. Its IUPAC name is hexakis(dichloromethane);ethyl acetate;bis(hexane).

Molecular Properties

Compound Namehexakis(dichloromethane);ethyl acetate;bis(hexane)
PubChem CID173231857
Molecular FormulaC22H48Cl12O2
Molecular Weight770.06 g/mol
Exact Mass763.99
IUPAC Namehexakis(dichloromethane);ethyl acetate;bis(hexane)
SMILESCCCCCC.CCCCCC.CCOC(C)=O.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
InChIInChI=1S/2C6H14.C4H8O2.6CH2Cl2/c2*1-3-5-6-4-2;1-3-6-4(2)5;6*2-1-3/h2*3-6H2,1-2H3;3H2,1-2H3;6*1H2
InChIKeyHDGAQNCJRZDCQB-UHFFFAOYSA-N
XLogP14.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.06
LogP ≤ 514.27
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 hexakis(dichloromethane);ethyl acetate;bis(hexane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
(dichloromethane);ethyl acetate
CID 173005314
nonadecakis(dichloromethane);ethyl acetate
CID 172996515
dichloromethane;ethane;ethyl acetate
CID 174366150
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
chloroform;ethanol;ethyl acetate;hexane
CID 158070292
benzene;dichloromethane;ethyl acetate
CID 160802901

Frequently Asked Questions

What is the IUPAC name of hexakis(dichloromethane);ethyl acetate;bis(hexane)?
The IUPAC name of hexakis(dichloromethane);ethyl acetate;bis(hexane) (CID 173231857) is hexakis(dichloromethane);ethyl acetate;bis(hexane).
What is the SMILES notation for hexakis(dichloromethane);ethyl acetate;bis(hexane)?
The canonical SMILES for hexakis(dichloromethane);ethyl acetate;bis(hexane) is CCCCCC.CCCCCC.CCOC(C)=O.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.
What is the InChIKey of hexakis(dichloromethane);ethyl acetate;bis(hexane)?
The InChIKey is HDGAQNCJRZDCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14.C4H8O2.6CH2Cl2/c2*1-3-5-6-4-2;1-3-6-4(2)5;6*2-1-3/h2*3-6H2,1-2H3;3H2,1-2H3;6*1H2.
What are the key properties of hexakis(dichloromethane);ethyl acetate;bis(hexane)?
hexakis(dichloromethane);ethyl acetate;bis(hexane) has a molecular weight of 770.06 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(dichloromethane);ethyl acetate;bis(hexane) is sourced from PubChem (CID 173231857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).