1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane

C12H24Cl2O — CID 86665527

IUPAC1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane
SMILESCCC(CCCl)COCC(CC)CCCl
InChIInChI=1S/C12H24Cl2O/c1-3-11(5-7-13)9-15-10-12(4-2)6-8-14/h11-12H,3-10H2,1-2H3
InChIKeyQUQUBJKGOBLYSF-UHFFFAOYSA-N
MW255.23 g/mol
LogP4.31
Rot. Bonds10

About 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane

1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane (PubChem CID 86665527) has the molecular formula C12H24Cl2O and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane.

Molecular Properties

Compound Name1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane
PubChem CID86665527
Molecular FormulaC12H24Cl2O
Molecular Weight255.23 g/mol
Exact Mass254.12
IUPAC Name1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane
SMILESCCC(CCCl)COCC(CC)CCCl
InChIInChI=1S/C12H24Cl2O/c1-3-11(5-7-13)9-15-10-12(4-2)6-8-14/h11-12H,3-10H2,1-2H3
InChIKeyQUQUBJKGOBLYSF-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
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

(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
(3S)-3-(2-chloroethoxymethyl)heptane
CID 40579971
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-[2-(2-chloroethoxy)ethoxymethyl]heptane
CID 63664806
bis(3-(2-ethylhexoxymethyl)heptane);2-ethylhexyl(methyl)tin
CID 87392614
3-[2-(4-chlorobutoxy)ethoxymethyl]heptane
CID 129278916
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
6-chloro-4-ethyl-1,1,1-trifluorohexane
CID 174468654
6-(2-ethylhexoxy)hexan-3-amine
CID 106800840
CID 88753128
CID 88753128
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
CID 88668128
CID 88668128

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane?
The IUPAC name of 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane (CID 86665527) is 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane.
What is the SMILES notation for 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane?
The canonical SMILES for 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane is CCC(CCCl)COCC(CC)CCCl.
What is the InChIKey of 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane?
The InChIKey is QUQUBJKGOBLYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl2O/c1-3-11(5-7-13)9-15-10-12(4-2)6-8-14/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane?
1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane has a molecular weight of 255.23 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(4-chloro-2-ethylbutoxy)methyl]pentane is sourced from PubChem (CID 86665527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).