2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane

C12H24Cl2O — CID 87425953

IUPAC2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane
SMILESCCC(COCC(CC)C(C)Cl)C(C)Cl
InChIInChI=1S/C12H24Cl2O/c1-5-11(9(3)13)7-15-8-12(6-2)10(4)14/h9-12H,5-8H2,1-4H3
InChIKeyNGPGETRREPRZQG-UHFFFAOYSA-N
MW255.23 g/mol
LogP4.31
Rot. Bonds8

About 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane

2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane (PubChem CID 87425953) has the molecular formula C12H24Cl2O and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane.

Molecular Properties

Compound Name2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane
PubChem CID87425953
Molecular FormulaC12H24Cl2O
Molecular Weight255.23 g/mol
Exact Mass254.12
IUPAC Name2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane
SMILESCCC(COCC(CC)C(C)Cl)C(C)Cl
InChIInChI=1S/C12H24Cl2O/c1-5-11(9(3)13)7-15-8-12(6-2)10(4)14/h9-12H,5-8H2,1-4H3
InChIKeyNGPGETRREPRZQG-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 54.31
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

2-Chloro-1-methylethyl(2-chloropropyl)-ether
CID 71421457
bis(2-Chloroisopropyl) Ather
CID 129637806
3-(4-Chlorobutoxymethyl)-1,1,1-trifluoropentane
CID 152569749
4-(5-Chloropentoxymethyl)-2-methylhexane
CID 13748137
1-Chloro-4-(2-methylpropoxy)butane
CID 13748140
1-Chloro-2-[chloro(ethoxy)methyl]-1-ethoxy-4-methylpentane
CID 19985351
1-Butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane
CID 19985406
1-Chloro-3-methyl-5-propan-2-yloxypentane
CID 21515989
3-[Chloro(2-methylbutan-2-yloxy)methyl]pentane
CID 23124336
3-[Chloro(2-methylpropoxy)methyl]pentane
CID 23124338
3-[2-Butoxyethoxy(chloro)methyl]pentane
CID 23124339
3-[Chloro(2-methoxyethoxy)methyl]pentane
CID 23124360

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane?
The IUPAC name of 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane (CID 87425953) is 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane.
What is the SMILES notation for 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane?
The canonical SMILES for 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane is CCC(COCC(CC)C(C)Cl)C(C)Cl.
What is the InChIKey of 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane?
The InChIKey is NGPGETRREPRZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl2O/c1-5-11(9(3)13)7-15-8-12(6-2)10(4)14/h9-12H,5-8H2,1-4H3.
What are the key properties of 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane?
2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane has a molecular weight of 255.23 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3-chloro-2-ethylbutoxy)methyl]pentane is sourced from PubChem (CID 87425953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).