1,1,1,3,4-pentachloro-4-ethoxybutan-2-one

C6H7Cl5O2 — CID 12033907

IUPAC1,1,1,3,4-pentachloro-4-ethoxybutan-2-one
SMILESCCOC(Cl)C(Cl)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl5O2/c1-2-13-5(8)3(7)4(12)6(9,10)11/h3,5H,2H2,1H3
InChIKeyKUSKGXGSCLVDSP-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.13
Rot. Bonds4

About 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one

1,1,1,3,4-pentachloro-4-ethoxybutan-2-one (PubChem CID 12033907) has the molecular formula C6H7Cl5O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one.

Molecular Properties

Compound Name1,1,1,3,4-pentachloro-4-ethoxybutan-2-one
PubChem CID12033907
Molecular FormulaC6H7Cl5O2
Molecular Weight288.39 g/mol
Exact Mass285.89
IUPAC Name1,1,1,3,4-pentachloro-4-ethoxybutan-2-one
SMILESCCOC(Cl)C(Cl)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl5O2/c1-2-13-5(8)3(7)4(12)6(9,10)11/h3,5H,2H2,1H3
InChIKeyKUSKGXGSCLVDSP-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.13
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

3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one
CID 14274190
3-chloro-4,4-diethoxybutan-2-one
CID 12721726
1,1,1-trichloro-4,4-diethoxybutan-2-one
CID 131860335
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2,2-dichloro-3,3-diethoxypropanoate
CID 14926947
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
1,1,1-trichloro-3-methylhexane-2,4-dione
CID 86091397
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183
dichloromethoxyethane
CID 12643245
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
ethyl 3,3-diamino-2,3-dichloropropanoate
CID 56975064
3-chloro-1,1-diethoxypropan-2-one
CID 10921139

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one?
The IUPAC name of 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one (CID 12033907) is 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one.
What is the SMILES notation for 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one?
The canonical SMILES for 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one is CCOC(Cl)C(Cl)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one?
The InChIKey is KUSKGXGSCLVDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl5O2/c1-2-13-5(8)3(7)4(12)6(9,10)11/h3,5H,2H2,1H3.
What are the key properties of 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one?
1,1,1,3,4-pentachloro-4-ethoxybutan-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,4-pentachloro-4-ethoxybutan-2-one is sourced from PubChem (CID 12033907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).