1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane

C12H22Cl4O — CID 19750946

IUPAC1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane
SMILESCCOC(CCCl)(CCCl)C(CCCl)CCCl
InChIInChI=1S/C12H22Cl4O/c1-2-17-12(5-9-15,6-10-16)11(3-7-13)4-8-14/h11H,2-10H2,1H3
InChIKeyUBYMLURGNPALDA-UHFFFAOYSA-N
MW324.12 g/mol
LogP4.89
Rot. Bonds11

About 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane

1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane (PubChem CID 19750946) has the molecular formula C12H22Cl4O and a molecular weight of 324.12 g/mol. Its IUPAC name is 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane.

Molecular Properties

Compound Name1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane
PubChem CID19750946
Molecular FormulaC12H22Cl4O
Molecular Weight324.12 g/mol
Exact Mass322.04
IUPAC Name1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane
SMILESCCOC(CCCl)(CCCl)C(CCCl)CCCl
InChIInChI=1S/C12H22Cl4O/c1-2-17-12(5-9-15,6-10-16)11(3-7-13)4-8-14/h11H,2-10H2,1H3
InChIKeyUBYMLURGNPALDA-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2-Chloroisopropyl) Ather
CID 129637806
3-[Chloro(2-methylbutan-2-yloxy)methyl]pentane
CID 23124336
3-[Chloro-[(2-methylpropan-2-yl)oxy]methyl]pentane
CID 23124490
1-Chloro-4-methyl-2-[(2-methylpropan-2-yl)oxy]hexane
CID 89382898
1,1-Dichloro-3,4-dimethyl-4-(2-methylbutan-2-yloxy)pentane
CID 117738252
1-Chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane
CID 123177115
1-Chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane
CID 123229301
1-Chloro-5-ethoxy-2,3,5-trimethylhexane
CID 123290467
1-Chloro-5-ethoxy-2,3,3,5-tetramethylhexane
CID 123309628
3-Butoxy-1-chloro-3-methylhexane
CID 123809966
3-(Chloromethyl)-2,2,4-trimethyl-1-(2-methylbutan-2-yloxy)pentane
CID 123851489
(3S,5R)-1-chloro-5-ethoxy-3-methylhexane
CID 129235305

Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane?
The IUPAC name of 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane (CID 19750946) is 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane.
What is the SMILES notation for 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane?
The canonical SMILES for 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane is CCOC(CCCl)(CCCl)C(CCCl)CCCl.
What is the InChIKey of 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane?
The InChIKey is UBYMLURGNPALDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl4O/c1-2-17-12(5-9-15,6-10-16)11(3-7-13)4-8-14/h11H,2-10H2,1H3.
What are the key properties of 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane?
1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane has a molecular weight of 324.12 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane is sourced from PubChem (CID 19750946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).