4,4,4-trichloro-3-ethoxycarbonylbutanoic acid

C7H9Cl3O4 — CID 174430485

IUPAC4,4,4-trichloro-3-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O4/c1-2-14-6(13)4(3-5(11)12)7(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyIUBJWQVZGYRMPH-UHFFFAOYSA-N
MW263.50 g/mol
LogP2.01
Rot. Bonds4

About 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid

4,4,4-trichloro-3-ethoxycarbonylbutanoic acid (PubChem CID 174430485) has the molecular formula C7H9Cl3O4 and a molecular weight of 263.50 g/mol. Its IUPAC name is 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trichloro-3-ethoxycarbonylbutanoic acid
PubChem CID174430485
Molecular FormulaC7H9Cl3O4
Molecular Weight263.50 g/mol
Exact Mass261.96
IUPAC Name4,4,4-trichloro-3-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O4/c1-2-14-6(13)4(3-5(11)12)7(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyIUBJWQVZGYRMPH-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183
3-ethoxycarbonylpent-4-enoic acid
CID 174635447
ethyl 3,3-diamino-2,3-dichloropropanoate
CID 56975064
diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate
CID 2777984
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid?
The IUPAC name of 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid (CID 174430485) is 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid?
The canonical SMILES for 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC(=O)O)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid?
The InChIKey is IUBJWQVZGYRMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3O4/c1-2-14-6(13)4(3-5(11)12)7(8,9)10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid?
4,4,4-trichloro-3-ethoxycarbonylbutanoic acid has a molecular weight of 263.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-3-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 174430485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).