ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate

C12H20Cl2O5 — CID 131842821

IUPACethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate
SMILESCCOC(=O)CC(Cl)COCC(Cl)CC(=O)OCC
InChIInChI=1S/C12H20Cl2O5/c1-3-18-11(15)5-9(13)7-17-8-10(14)6-12(16)19-4-2/h9-10H,3-8H2,1-2H3
InChIKeyQBDCOUJSJSFMON-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.12
Rot. Bonds10

About ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate

ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate (PubChem CID 131842821) has the molecular formula C12H20Cl2O5 and a molecular weight of 315.19 g/mol. Its IUPAC name is ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate
PubChem CID131842821
Molecular FormulaC12H20Cl2O5
Molecular Weight315.19 g/mol
Exact Mass314.07
IUPAC Nameethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate
SMILESCCOC(=O)CC(Cl)COCC(Cl)CC(=O)OCC
InChIInChI=1S/C12H20Cl2O5/c1-3-18-11(15)5-9(13)7-17-8-10(14)6-12(16)19-4-2/h9-10H,3-8H2,1-2H3
InChIKeyQBDCOUJSJSFMON-UHFFFAOYSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
CID 119097783
CID 119097783
ethyl 3,4-dichloropent-4-enoate
CID 11008877
ethyl 3,5-dichloro-4-oxoheptanoate
CID 131858141
ethyl 3-chloro-4-oxoheptanoate
CID 19735617
chloromethyl 3-chloropentanoate
CID 525204
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloroacetate
CID 7751
ethyl (3R)-3-methylpentanoate
CID 7567160
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate?
The IUPAC name of ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate (CID 131842821) is ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate.
What is the SMILES notation for ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate?
The canonical SMILES for ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate is CCOC(=O)CC(Cl)COCC(Cl)CC(=O)OCC.
What is the InChIKey of ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate?
The InChIKey is QBDCOUJSJSFMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2O5/c1-3-18-11(15)5-9(13)7-17-8-10(14)6-12(16)19-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate?
ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate has a molecular weight of 315.19 g/mol, XLogP of 2.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate is sourced from PubChem (CID 131842821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).