1,1,3-trichloro-1-ethoxybut-3-en-2-one

C6H7Cl3O2 — CID 88701745

IUPAC1,1,3-trichloro-1-ethoxybut-3-en-2-one
SMILESC=C(Cl)C(=O)C(Cl)(Cl)OCC
InChIInChI=1S/C6H7Cl3O2/c1-3-11-6(8,9)5(10)4(2)7/h2-3H2,1H3
InChIKeyHAKAQAVVGQFHNC-UHFFFAOYSA-N
MW217.48 g/mol
LogP2.48
Rot. Bonds4

About 1,1,3-trichloro-1-ethoxybut-3-en-2-one

1,1,3-trichloro-1-ethoxybut-3-en-2-one (PubChem CID 88701745) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is 1,1,3-trichloro-1-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name1,1,3-trichloro-1-ethoxybut-3-en-2-one
PubChem CID88701745
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Name1,1,3-trichloro-1-ethoxybut-3-en-2-one
SMILESC=C(Cl)C(=O)C(Cl)(Cl)OCC
InChIInChI=1S/C6H7Cl3O2/c1-3-11-6(8,9)5(10)4(2)7/h2-3H2,1H3
InChIKeyHAKAQAVVGQFHNC-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-2-ethoxyacetic acid
CID 87516880
4-ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
acetic acid;1,1,1-triethoxyethane
CID 90101940
(1,1-diethoxy-2-methylprop-2-enyl)silane
CID 123449550
3-chloro-3-methylbutanoyl chloride
CID 11344131
2-chloropent-1-en-3-one
CID 12710524
3,3-diethoxy-2-methylidenepentanoic acid
CID 87403796
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427
1-ethoxyethenyl 2-chloroprop-2-enoate
CID 170164191
2-ethoxy-2-methyl-N,N-bis(prop-2-enyl)propanamide
CID 146490139
2-chloro-3-ethoxybuta-1,3-diene
CID 102247502
2-ethoxy-2-methyl-5-methylideneheptan-3-one
CID 116710259

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trichloro-1-ethoxybut-3-en-2-one?
The IUPAC name of 1,1,3-trichloro-1-ethoxybut-3-en-2-one (CID 88701745) is 1,1,3-trichloro-1-ethoxybut-3-en-2-one.
What is the SMILES notation for 1,1,3-trichloro-1-ethoxybut-3-en-2-one?
The canonical SMILES for 1,1,3-trichloro-1-ethoxybut-3-en-2-one is C=C(Cl)C(=O)C(Cl)(Cl)OCC.
What is the InChIKey of 1,1,3-trichloro-1-ethoxybut-3-en-2-one?
The InChIKey is HAKAQAVVGQFHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-3-11-6(8,9)5(10)4(2)7/h2-3H2,1H3.
What are the key properties of 1,1,3-trichloro-1-ethoxybut-3-en-2-one?
1,1,3-trichloro-1-ethoxybut-3-en-2-one has a molecular weight of 217.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trichloro-1-ethoxybut-3-en-2-one is sourced from PubChem (CID 88701745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).