1,1,1-trichloro-3-(1-ethoxyethoxy)propane

C7H13Cl3O2 — CID 173130931

IUPAC1,1,1-trichloro-3-(1-ethoxyethoxy)propane
SMILESCCOC(C)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2/c1-3-11-6(2)12-5-4-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyMTGQZSLEBCDUSH-UHFFFAOYSA-N
MW235.54 g/mol
LogP3.15
Rot. Bonds5

About 1,1,1-trichloro-3-(1-ethoxyethoxy)propane

1,1,1-trichloro-3-(1-ethoxyethoxy)propane (PubChem CID 173130931) has the molecular formula C7H13Cl3O2 and a molecular weight of 235.54 g/mol. Its IUPAC name is 1,1,1-trichloro-3-(1-ethoxyethoxy)propane.

Molecular Properties

Compound Name1,1,1-trichloro-3-(1-ethoxyethoxy)propane
PubChem CID173130931
Molecular FormulaC7H13Cl3O2
Molecular Weight235.54 g/mol
Exact Mass234.00
IUPAC Name1,1,1-trichloro-3-(1-ethoxyethoxy)propane
SMILESCCOC(C)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2/c1-3-11-6(2)12-5-4-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyMTGQZSLEBCDUSH-UHFFFAOYSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane
CID 7765
1,1-diethoxyethane;sulfane
CID 87563963
1-ethoxy-1-[1-(1-ethoxyethoxymethoxy)ethoxymethoxy]ethane
CID 161169297
1,1-diethoxyethane;N-methylmethanamine
CID 90073696
cyclopropane;1,1-diethoxyethane
CID 67020569
N-[2-(1-ethoxyethoxy)ethyl]-2-methylpropan-2-amine
CID 175586761
1-ethoxy-1-[2-(2-methoxyethoxy)ethoxy]ethane
CID 87172794
1-bromo-8-(1-ethoxyethoxy)octane
CID 12607748
1-ethoxy-1-(2-ethynoxyethoxy)ethane
CID 87377634
1-[(1R)-1-ethoxyethoxy]-2-methylpropane
CID 40566537
carbonic acid;1,1-diethoxyethane
CID 87827362

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-(1-ethoxyethoxy)propane?
The IUPAC name of 1,1,1-trichloro-3-(1-ethoxyethoxy)propane (CID 173130931) is 1,1,1-trichloro-3-(1-ethoxyethoxy)propane.
What is the SMILES notation for 1,1,1-trichloro-3-(1-ethoxyethoxy)propane?
The canonical SMILES for 1,1,1-trichloro-3-(1-ethoxyethoxy)propane is CCOC(C)OCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-(1-ethoxyethoxy)propane?
The InChIKey is MTGQZSLEBCDUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl3O2/c1-3-11-6(2)12-5-4-7(8,9)10/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trichloro-3-(1-ethoxyethoxy)propane?
1,1,1-trichloro-3-(1-ethoxyethoxy)propane has a molecular weight of 235.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-(1-ethoxyethoxy)propane is sourced from PubChem (CID 173130931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).