(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one

C6H9ClO2 — CID 130935409

IUPAC(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
SMILESCC[C@@]1(C)OC(=O)[C@@H]1Cl
InChIInChI=1S/C6H9ClO2/c1-3-6(2)4(7)5(8)9-6/h4H,3H2,1-2H3/t4-,6+/m0/s1
InChIKeyZEMSIQIVYXCMSZ-UJURSFKZSA-N
MW148.59 g/mol
LogP1.32
Rot. Bonds1

About (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one

(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one (PubChem CID 130935409) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
PubChem CID130935409
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
SMILESCC[C@@]1(C)OC(=O)[C@@H]1Cl
InChIInChI=1S/C6H9ClO2/c1-3-6(2)4(7)5(8)9-6/h4H,3H2,1-2H3/t4-,6+/m0/s1
InChIKeyZEMSIQIVYXCMSZ-UJURSFKZSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5,5-diethyloxolan-2-one
CID 13225849
(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one
CID 131014501
(4R)-5-tert-butyl-4-ethyl-4-methyl-1,3-dioxolan-2-one
CID 89206790
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
(2R,5R)-2-ethyl-2-methyl-5-(trichloromethyl)-1,3-oxazolidin-4-one
CID 95562004
4,4-diethyl-3-methyloxetan-2-one
CID 10997137
2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one
CID 21431849
2-chloro-2-ethyl-1,3-dioxane-4,6-dione
CID 69248636
3-chloro-2-ethyl-2-methyloxolane
CID 13494584
3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one
CID 10560499
(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
CID 98102820
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one?
The IUPAC name of (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one (CID 130935409) is (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one.
What is the SMILES notation for (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one?
The canonical SMILES for (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one is CC[C@@]1(C)OC(=O)[C@@H]1Cl.
What is the InChIKey of (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one?
The InChIKey is ZEMSIQIVYXCMSZ-UJURSFKZSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-6(2)4(7)5(8)9-6/h4H,3H2,1-2H3/t4-,6+/m0/s1.
What are the key properties of (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one?
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one has a molecular weight of 148.59 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one is sourced from PubChem (CID 130935409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).