[1-chloro-3-(chloromethoxy)propan-2-yl] acetate

C6H10Cl2O3 — CID 172857835

IUPAC[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
SMILESCC(=O)OC(CCl)COCCl
InChIInChI=1S/C6H10Cl2O3/c1-5(9)11-6(2-7)3-10-4-8/h6H,2-4H2,1H3
InChIKeyYYMFRRGZXXIFMH-UHFFFAOYSA-N
MW201.05 g/mol
LogP1.37
Rot. Bonds5

About [1-chloro-3-(chloromethoxy)propan-2-yl] acetate

[1-chloro-3-(chloromethoxy)propan-2-yl] acetate (PubChem CID 172857835) has the molecular formula C6H10Cl2O3 and a molecular weight of 201.05 g/mol. Its IUPAC name is [1-chloro-3-(chloromethoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
PubChem CID172857835
Molecular FormulaC6H10Cl2O3
Molecular Weight201.05 g/mol
Exact Mass200.00
IUPAC Name[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
SMILESCC(=O)OC(CCl)COCCl
InChIInChI=1S/C6H10Cl2O3/c1-5(9)11-6(2-7)3-10-4-8/h6H,2-4H2,1H3
InChIKeyYYMFRRGZXXIFMH-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chlorobutan-2-yl acetate
CID 12575174
propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate
CID 101216826
[2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate
CID 160889490
butyl 3-acetyloxy-4-chlorobutanoate
CID 139957299
(1-chloro-4-oxoheptan-2-yl) acetate
CID 86218357
(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
CID 133065141
(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
CID 122381488
[(5R)-1-chlorononan-5-yl] acetate
CID 129368430
(1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate
CID 139688536
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2R)-1-hydroxy-3-methoxypropan-2-yl] acetate
CID 130694563

Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(chloromethoxy)propan-2-yl] acetate?
The IUPAC name of [1-chloro-3-(chloromethoxy)propan-2-yl] acetate (CID 172857835) is [1-chloro-3-(chloromethoxy)propan-2-yl] acetate.
What is the SMILES notation for [1-chloro-3-(chloromethoxy)propan-2-yl] acetate?
The canonical SMILES for [1-chloro-3-(chloromethoxy)propan-2-yl] acetate is CC(=O)OC(CCl)COCCl.
What is the InChIKey of [1-chloro-3-(chloromethoxy)propan-2-yl] acetate?
The InChIKey is YYMFRRGZXXIFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O3/c1-5(9)11-6(2-7)3-10-4-8/h6H,2-4H2,1H3.
What are the key properties of [1-chloro-3-(chloromethoxy)propan-2-yl] acetate?
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate has a molecular weight of 201.05 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(chloromethoxy)propan-2-yl] acetate is sourced from PubChem (CID 172857835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).