4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane

C13H26Cl2O3 — CID 113427643

IUPAC4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane
SMILESCCCCOCCOCCOCCC(CCl)CCl
InChIInChI=1S/C13H26Cl2O3/c1-2-3-5-16-7-9-18-10-8-17-6-4-13(11-14)12-15/h13H,2-12H2,1H3
InChIKeyDRBGNGGYTPMTAN-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.32
Rot. Bonds14

About 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane

4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane (PubChem CID 113427643) has the molecular formula C13H26Cl2O3 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane.

Molecular Properties

Compound Name4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane
PubChem CID113427643
Molecular FormulaC13H26Cl2O3
Molecular Weight301.25 g/mol
Exact Mass300.13
IUPAC Name4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane
SMILESCCCCOCCOCCOCCC(CCl)CCl
InChIInChI=1S/C13H26Cl2O3/c1-2-3-5-16-7-9-18-10-8-17-6-4-13(11-14)12-15/h13H,2-12H2,1H3
InChIKeyDRBGNGGYTPMTAN-UHFFFAOYSA-N
XLogP3.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-methylbutane
CID 104568686
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]pentan-1-ol
CID 104568624
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
3-(2-butoxyethoxy)-1-chloropropan-1-ol
CID 175308716
(2S)-1-(2-butoxyethoxy)-3-chloropropan-2-ol
CID 40610659
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,10-bis(2-butoxyethoxy)decane
CID 90257337
5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]nonane
CID 150891032
1-[2-(2-butoxyethoxy)ethoxy]hexan-3-amine
CID 104568410
1-chloro-2-(chloromethyl)undecane
CID 79448197
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1,5-dipropoxy-3-(2-propoxyethyl)pentane
CID 58572257

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane?
The IUPAC name of 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane (CID 113427643) is 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane.
What is the SMILES notation for 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane?
The canonical SMILES for 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane is CCCCOCCOCCOCCC(CCl)CCl.
What is the InChIKey of 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane?
The InChIKey is DRBGNGGYTPMTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Cl2O3/c1-2-3-5-16-7-9-18-10-8-17-6-4-13(11-14)12-15/h13H,2-12H2,1H3.
What are the key properties of 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane?
4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane has a molecular weight of 301.25 g/mol, XLogP of 3.32, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane is sourced from PubChem (CID 113427643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).