3-[2-(2-chloroethoxy)ethoxymethyl]heptane

C12H25ClO2 — CID 63664806

IUPAC3-[2-(2-chloroethoxy)ethoxymethyl]heptane
SMILESCCCCC(CC)COCCOCCCl
InChIInChI=1S/C12H25ClO2/c1-3-5-6-12(4-2)11-15-10-9-14-8-7-13/h12H,3-11H2,1-2H3
InChIKeyKQBLYQIDQFFOIX-UHFFFAOYSA-N
MW236.78 g/mol
LogP3.47
Rot. Bonds11

About 3-[2-(2-chloroethoxy)ethoxymethyl]heptane

3-[2-(2-chloroethoxy)ethoxymethyl]heptane (PubChem CID 63664806) has the molecular formula C12H25ClO2 and a molecular weight of 236.78 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethoxymethyl]heptane.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethoxymethyl]heptane
PubChem CID63664806
Molecular FormulaC12H25ClO2
Molecular Weight236.78 g/mol
Exact Mass236.15
IUPAC Name3-[2-(2-chloroethoxy)ethoxymethyl]heptane
SMILESCCCCC(CC)COCCOCCCl
InChIInChI=1S/C12H25ClO2/c1-3-5-6-12(4-2)11-15-10-9-14-8-7-13/h12H,3-11H2,1-2H3
InChIKeyKQBLYQIDQFFOIX-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.78
LogP ≤ 53.47
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'}

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Related Compounds

(3S)-3-(2-chloroethoxymethyl)heptane
CID 40579971
3-[2-(4-chlorobutoxy)ethoxymethyl]heptane
CID 129278916
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxymethyl]heptane
CID 171580547
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
6-(2-ethylhexoxy)hexan-3-amine
CID 106800840
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
2-[(2S)-2-ethylhexoxy]-N-[2-[(2R)-2-ethylhexoxy]ethyl]ethanamine
CID 27255212
bis[2-(2-ethylhexoxy)ethoxy]-oxoazanium
CID 57281107

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethoxy)ethoxymethyl]heptane?
The IUPAC name of 3-[2-(2-chloroethoxy)ethoxymethyl]heptane (CID 63664806) is 3-[2-(2-chloroethoxy)ethoxymethyl]heptane.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethoxymethyl]heptane?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethoxymethyl]heptane is CCCCC(CC)COCCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethoxymethyl]heptane?
The InChIKey is KQBLYQIDQFFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO2/c1-3-5-6-12(4-2)11-15-10-9-14-8-7-13/h12H,3-11H2,1-2H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethoxymethyl]heptane?
3-[2-(2-chloroethoxy)ethoxymethyl]heptane has a molecular weight of 236.78 g/mol, XLogP of 3.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethoxy)ethoxymethyl]heptane is sourced from PubChem (CID 63664806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).