2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane

C10H18Cl2O — CID 154136068

IUPAC2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane
SMILESCCCCCC(Cl)C1OC1C(C)Cl
InChIInChI=1S/C10H18Cl2O/c1-3-4-5-6-8(12)10-9(13-10)7(2)11/h7-10H,3-6H2,1-2H3
InChIKeyRVWYSKJXNJEXQE-UHFFFAOYSA-N
MW225.16 g/mol
LogP3.57
Rot. Bonds6

About 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane

2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane (PubChem CID 154136068) has the molecular formula C10H18Cl2O and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane
PubChem CID154136068
Molecular FormulaC10H18Cl2O
Molecular Weight225.16 g/mol
Exact Mass224.07
IUPAC Name2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane
SMILESCCCCCC(Cl)C1OC1C(C)Cl
InChIInChI=1S/C10H18Cl2O/c1-3-4-5-6-8(12)10-9(13-10)7(2)11/h7-10H,3-6H2,1-2H3
InChIKeyRVWYSKJXNJEXQE-UHFFFAOYSA-N
XLogP3.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane
CID 163902351
2-octyl-3-propan-2-yloxirane
CID 123177081
azane;2-chloropentadecane
CID 88746937
3-chloro-4-methylhexadecane
CID 63560129
(5S)-5-[chloro(iodo)methyl]dodecane
CID 167141279
4-chloro-5-methylundecane
CID 83051980
17-chlorotritriacontane
CID 87852962
1,1-dichloroheptane
CID 13184
dichloro(dimethyl)silane;2-methylheptane
CID 87807519
3-chloro-2-methyltetradecane
CID 63459285
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
9,10-dioctylhexacosane
CID 21470284

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane?
The IUPAC name of 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane (CID 154136068) is 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane.
What is the SMILES notation for 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane?
The canonical SMILES for 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane is CCCCCC(Cl)C1OC1C(C)Cl.
What is the InChIKey of 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane?
The InChIKey is RVWYSKJXNJEXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl2O/c1-3-4-5-6-8(12)10-9(13-10)7(2)11/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane?
2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane has a molecular weight of 225.16 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane is sourced from PubChem (CID 154136068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).