3-chloro-5-ethyl-4-methyloxolan-2-one

C7H11ClO2 — CID 126550365

IUPAC3-chloro-5-ethyl-4-methyloxolan-2-one
SMILESCCC1OC(=O)C(Cl)C1C
InChIInChI=1S/C7H11ClO2/c1-3-5-4(2)6(8)7(9)10-5/h4-6H,3H2,1-2H3
InChIKeySWAMGKALRJVOAA-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.57
Rot. Bonds1

About 3-chloro-5-ethyl-4-methyloxolan-2-one

3-chloro-5-ethyl-4-methyloxolan-2-one (PubChem CID 126550365) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-methyloxolan-2-one.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-methyloxolan-2-one
PubChem CID126550365
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name3-chloro-5-ethyl-4-methyloxolan-2-one
SMILESCCC1OC(=O)C(Cl)C1C
InChIInChI=1S/C7H11ClO2/c1-3-5-4(2)6(8)7(9)10-5/h4-6H,3H2,1-2H3
InChIKeySWAMGKALRJVOAA-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
CID 53348666
(3S,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
CID 58554924
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
3-ethyloxiran-2-one
CID 21297762
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
CID 10849462
5,6-diethyl-4-hydroxy-3-methyloxan-2-one;5-ethyl-4-hydroxy-3,6-dimethyloxan-2-one
CID 158583013
3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 170261096
(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
CID 59895535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-4-methyloxolan-2-one?
The IUPAC name of 3-chloro-5-ethyl-4-methyloxolan-2-one (CID 126550365) is 3-chloro-5-ethyl-4-methyloxolan-2-one.
What is the SMILES notation for 3-chloro-5-ethyl-4-methyloxolan-2-one?
The canonical SMILES for 3-chloro-5-ethyl-4-methyloxolan-2-one is CCC1OC(=O)C(Cl)C1C.
What is the InChIKey of 3-chloro-5-ethyl-4-methyloxolan-2-one?
The InChIKey is SWAMGKALRJVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3-5-4(2)6(8)7(9)10-5/h4-6H,3H2,1-2H3.
What are the key properties of 3-chloro-5-ethyl-4-methyloxolan-2-one?
3-chloro-5-ethyl-4-methyloxolan-2-one has a molecular weight of 162.62 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-methyloxolan-2-one is sourced from PubChem (CID 126550365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).