2-chloro-1,1,1-triethoxy-2-methoxyethane

C9H19ClO4 — CID 57235223

IUPAC2-chloro-1,1,1-triethoxy-2-methoxyethane
SMILESCCOC(OCC)(OCC)C(Cl)OC
InChIInChI=1S/C9H19ClO4/c1-5-12-9(13-6-2,14-7-3)8(10)11-4/h8H,5-7H2,1-4H3
InChIKeyYRNNTRRZQYKYGB-UHFFFAOYSA-N
MW226.70 g/mol
LogP1.96
Rot. Bonds8

About 2-chloro-1,1,1-triethoxy-2-methoxyethane

2-chloro-1,1,1-triethoxy-2-methoxyethane (PubChem CID 57235223) has the molecular formula C9H19ClO4 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-chloro-1,1,1-triethoxy-2-methoxyethane.

Molecular Properties

Compound Name2-chloro-1,1,1-triethoxy-2-methoxyethane
PubChem CID57235223
Molecular FormulaC9H19ClO4
Molecular Weight226.70 g/mol
Exact Mass226.10
IUPAC Name2-chloro-1,1,1-triethoxy-2-methoxyethane
SMILESCCOC(OCC)(OCC)C(Cl)OC
InChIInChI=1S/C9H19ClO4/c1-5-12-9(13-6-2,14-7-3)8(10)11-4/h8H,5-7H2,1-4H3
InChIKeyYRNNTRRZQYKYGB-UHFFFAOYSA-N
XLogP1.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-chloro-1,1,1-triethoxypropane
CID 152680412
(2S)-2-bromo-1,1,1-triethoxypropane
CID 6932530
2-bromo-1,1,1-triethoxypropane
CID 2779285
1,1,1-triethoxypropan-2-ol
CID 87156976
(2,4-dichloro-1-ethoxy-1-methoxybutoxy)silane
CID 173433650
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
1,1-dichloro-2-ethoxypropan-2-ol
CID 141478859
3,3-diethoxy-1,1-dimethoxybutane
CID 57235388
1-chloro-1-ethoxy-1-methoxyethane
CID 87908688
2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol
CID 18699503
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1,1,1,2,2-pentachloro-2-ethoxyethane
CID 90965191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,1-triethoxy-2-methoxyethane?
The IUPAC name of 2-chloro-1,1,1-triethoxy-2-methoxyethane (CID 57235223) is 2-chloro-1,1,1-triethoxy-2-methoxyethane.
What is the SMILES notation for 2-chloro-1,1,1-triethoxy-2-methoxyethane?
The canonical SMILES for 2-chloro-1,1,1-triethoxy-2-methoxyethane is CCOC(OCC)(OCC)C(Cl)OC.
What is the InChIKey of 2-chloro-1,1,1-triethoxy-2-methoxyethane?
The InChIKey is YRNNTRRZQYKYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO4/c1-5-12-9(13-6-2,14-7-3)8(10)11-4/h8H,5-7H2,1-4H3.
What are the key properties of 2-chloro-1,1,1-triethoxy-2-methoxyethane?
2-chloro-1,1,1-triethoxy-2-methoxyethane has a molecular weight of 226.70 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1-triethoxy-2-methoxyethane is sourced from PubChem (CID 57235223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).