bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane

C13H28Cl2O5 — CID 159808869

IUPACbis(1-chloro-2,3-dimethoxypropane);2-methyloxirane
SMILESCC1CO1.COCC(CCl)OC.COCC(CCl)OC
InChIInChI=1S/2C5H11ClO2.C3H6O/c2*1-7-4-5(3-6)8-2;1-3-2-4-3/h2*5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyNKTJIDCFMXQEMC-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.18
Rot. Bonds8

About bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane

bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane (PubChem CID 159808869) has the molecular formula C13H28Cl2O5 and a molecular weight of 335.27 g/mol. Its IUPAC name is bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane.

Molecular Properties

Compound Namebis(1-chloro-2,3-dimethoxypropane);2-methyloxirane
PubChem CID159808869
Molecular FormulaC13H28Cl2O5
Molecular Weight335.27 g/mol
Exact Mass334.13
IUPAC Namebis(1-chloro-2,3-dimethoxypropane);2-methyloxirane
SMILESCC1CO1.COCC(CCl)OC.COCC(CCl)OC
InChIInChI=1S/2C5H11ClO2.C3H6O/c2*1-7-4-5(3-6)8-2;1-3-2-4-3/h2*5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyNKTJIDCFMXQEMC-UHFFFAOYSA-N
XLogP2.18
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methoxy-2-methylpropane;2-(chloromethyl)oxirane
CID 160539452
1-chloro-2-(1-chloro-3-methoxypropan-2-yl)oxy-3-methoxypropane
CID 57109764
1,2,5,6-tetramethoxyhexane
CID 18679814
3-chloro-2-methoxypropan-1-ol;ethane
CID 153379962
1-chloro-2-methoxybutane
CID 20783140
[2-methoxy-1-(5-methyloxolan-3-yl)ethyl]hydrazine
CID 105321720
1-chloro-3-(1-chloro-3-methoxypropan-2-yl)oxypropan-2-ol
CID 71441962
(2S)-2,3-dimethoxypropane-1-thiol
CID 6540412
(2R)-2-[(2R)-1-methoxypropan-2-yl]oxirane
CID 123779064
1-chloro-3-(3-chloro-2-methoxypropoxy)butane
CID 90015519
λ2-plumbane;2-methyloxirane
CID 173222692
2-methyloxirane;polane
CID 173240072

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane?
The IUPAC name of bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane (CID 159808869) is bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane.
What is the SMILES notation for bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane?
The canonical SMILES for bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane is CC1CO1.COCC(CCl)OC.COCC(CCl)OC.
What is the InChIKey of bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane?
The InChIKey is NKTJIDCFMXQEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11ClO2.C3H6O/c2*1-7-4-5(3-6)8-2;1-3-2-4-3/h2*5H,3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane?
bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane has a molecular weight of 335.27 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane is sourced from PubChem (CID 159808869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).