2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane

C14H27Cl2IO4 — CID 114775163

IUPAC2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane
SMILESCCCCOCCOCCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C14H27Cl2IO4/c1-2-3-4-18-5-6-19-7-8-20-9-10-21-14(12-16)13(17)11-15/h13-14H,2-12H2,1H3
InChIKeyYCLAVCQKIHHPAZ-UHFFFAOYSA-N
MW457.18 g/mol
LogP3.50
Rot. Bonds16

About 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane

2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane (PubChem CID 114775163) has the molecular formula C14H27Cl2IO4 and a molecular weight of 457.18 g/mol. Its IUPAC name is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane.

Molecular Properties

Compound Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane
PubChem CID114775163
Molecular FormulaC14H27Cl2IO4
Molecular Weight457.18 g/mol
Exact Mass456.03
IUPAC Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane
SMILESCCCCOCCOCCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C14H27Cl2IO4/c1-2-3-4-18-5-6-19-7-8-20-9-10-21-14(12-16)13(17)11-15/h13-14H,2-12H2,1H3
InChIKeyYCLAVCQKIHHPAZ-UHFFFAOYSA-N
XLogP3.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-butoxyethoxy)-1,4-dichloro-3-iodobutane
CID 114773276
1-[2-(2-propan-2-yloxyethoxy)ethoxy]butane
CID 71356467
4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane
CID 113427643
4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-methylbutane
CID 104568686
(2S)-1-(2-butoxyethoxy)-3-chloropropan-2-ol
CID 40610659
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1-butoxybutane;propane-1,1-diol
CID 87222669
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanethioamide
CID 104561989
3-(2-butoxyethoxy)butan-2-amine
CID 61351775
ethane;1-(2-propoxyethoxy)butane
CID 164535746
1-butoxybutane;triiodoalumane
CID 139244108

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane?
The IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane (CID 114775163) is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane.
What is the SMILES notation for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane?
The canonical SMILES for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane is CCCCOCCOCCOCCOC(CCl)C(I)CCl.
What is the InChIKey of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane?
The InChIKey is YCLAVCQKIHHPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Cl2IO4/c1-2-3-4-18-5-6-19-7-8-20-9-10-21-14(12-16)13(17)11-15/h13-14H,2-12H2,1H3.
What are the key properties of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane?
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane has a molecular weight of 457.18 g/mol, XLogP of 3.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane is sourced from PubChem (CID 114775163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).