3-chloro-1,1,1-triethoxypropane

C9H19ClO3 — CID 141390220

IUPAC3-chloro-1,1,1-triethoxypropane
SMILESCCOC(CCCl)(OCC)OCC
InChIInChI=1S/C9H19ClO3/c1-4-11-9(7-8-10,12-5-2)13-6-3/h4-8H2,1-3H3
InChIKeySYNIIXRLWKSXRT-UHFFFAOYSA-N
MW210.70 g/mol
LogP2.38
Rot. Bonds8

About 3-chloro-1,1,1-triethoxypropane

3-chloro-1,1,1-triethoxypropane (PubChem CID 141390220) has the molecular formula C9H19ClO3 and a molecular weight of 210.70 g/mol. Its IUPAC name is 3-chloro-1,1,1-triethoxypropane.

Molecular Properties

Compound Name3-chloro-1,1,1-triethoxypropane
PubChem CID141390220
Molecular FormulaC9H19ClO3
Molecular Weight210.70 g/mol
Exact Mass210.10
IUPAC Name3-chloro-1,1,1-triethoxypropane
SMILESCCOC(CCCl)(OCC)OCC
InChIInChI=1S/C9H19ClO3/c1-4-11-9(7-8-10,12-5-2)13-6-3/h4-8H2,1-3H3
InChIKeySYNIIXRLWKSXRT-UHFFFAOYSA-N
XLogP2.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,1,1-triethoxy-3-(3,3,3-triethoxypropylsulfanyl)propane
CID 172628738
ruthenium;1,1,1-triethoxydecane
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1-chloro-2,2-diethoxypentane
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4,4,4-triethoxybutan-1-ol;zirconium
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1-chloro-2,2-diethoxybutane
CID 23262186
CID 156790678
CID 156790678
2,2,2-triethoxyethyl-λ2-stannane
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10,10,10-triethoxy-N-(10,10,10-triethoxydecyl)decan-1-amine
CID 150717186
1,1,1-triethoxy-3-(2,2,2-trifluoroethoxy)propane
CID 103150210
4,4,4-triethoxybutoxymethanol
CID 175773565
1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol
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2,2,5,5-tetraethoxyhexane
CID 42611383

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1-triethoxypropane?
The IUPAC name of 3-chloro-1,1,1-triethoxypropane (CID 141390220) is 3-chloro-1,1,1-triethoxypropane.
What is the SMILES notation for 3-chloro-1,1,1-triethoxypropane?
The canonical SMILES for 3-chloro-1,1,1-triethoxypropane is CCOC(CCCl)(OCC)OCC.
What is the InChIKey of 3-chloro-1,1,1-triethoxypropane?
The InChIKey is SYNIIXRLWKSXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO3/c1-4-11-9(7-8-10,12-5-2)13-6-3/h4-8H2,1-3H3.
What are the key properties of 3-chloro-1,1,1-triethoxypropane?
3-chloro-1,1,1-triethoxypropane has a molecular weight of 210.70 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-triethoxypropane is sourced from PubChem (CID 141390220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).