1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane

C11H21Cl2IO4 — CID 114775089

IUPAC1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane
SMILESCOCCOCCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C11H21Cl2IO4/c1-15-2-3-16-4-5-17-6-7-18-11(9-13)10(14)8-12/h10-11H,2-9H2,1H3
InChIKeyKMNCFISKSIDRSO-UHFFFAOYSA-N
MW415.10 g/mol
LogP2.33
Rot. Bonds13

About 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane

1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane (PubChem CID 114775089) has the molecular formula C11H21Cl2IO4 and a molecular weight of 415.10 g/mol. Its IUPAC name is 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane.

Molecular Properties

Compound Name1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane
PubChem CID114775089
Molecular FormulaC11H21Cl2IO4
Molecular Weight415.10 g/mol
Exact Mass413.99
IUPAC Name1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane
SMILESCOCCOCCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C11H21Cl2IO4/c1-15-2-3-16-4-5-17-6-7-18-11(9-13)10(14)8-12/h10-11H,2-9H2,1H3
InChIKeyKMNCFISKSIDRSO-UHFFFAOYSA-N
XLogP2.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 52.33
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

1,14-Dichloro-7,8-dimethyl-3,6,9,12-tetraoxatetradecane
CID 15090710
1-Chloro-3-(3-chloro-2-methoxypropoxy)-2-methoxypropane
CID 57016949
1-Chloro-2-(1-chloro-3-methoxypropan-2-yl)oxy-3-methoxypropane
CID 57109764
1,14-Dichloro-4,7,11-trimethyl-3,6,9,12-tetraoxatetradecane
CID 71321218
1,14-Dichloro-4,11-dimethyl-3,6,9,12-tetraoxatetradecane
CID 71321219
1-Chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane
CID 85524549
1-Chloro-2-(2-ethoxyethoxy)butane
CID 88096707
1-Chloro-2-[3-chloro-2-[3-chloro-2-[3-chloro-2-(3-chloro-2-methoxypropoxy)propoxy]propoxy]propoxy]butane
CID 90015053
1-Chloro-2-[3-chloro-2-(3-chloro-2-methoxypropoxy)propoxy]butane
CID 90015058
1-Chloro-3-[3-chloro-2-(3-chloro-2-methoxypropoxy)propoxy]butane
CID 90015060
1-Chloro-2-(3-chloro-2-methoxypropoxy)butane
CID 90015412
1-Chloro-2-[3-chloro-2-[3-chloro-2-(3-chloro-2-methoxypropoxy)propoxy]propoxy]butane
CID 90015516

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane?
The IUPAC name of 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane (CID 114775089) is 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane.
What is the SMILES notation for 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane?
The canonical SMILES for 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane is COCCOCCOCCOC(CCl)C(I)CCl.
What is the InChIKey of 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane?
The InChIKey is KMNCFISKSIDRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Cl2IO4/c1-15-2-3-16-4-5-17-6-7-18-11(9-13)10(14)8-12/h10-11H,2-9H2,1H3.
What are the key properties of 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane?
1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane has a molecular weight of 415.10 g/mol, XLogP of 2.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-iodo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane is sourced from PubChem (CID 114775089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).