2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid

C9H13Cl3O3 — CID 152757039

IUPAC2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid
SMILESCCCCOC=C(CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C9H13Cl3O3/c1-2-3-4-15-6-7(8(13)14)5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyHGYVBCMXBDFPFR-UHFFFAOYSA-N
MW275.56 g/mol
LogP3.53
Rot. Bonds6

About 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid

2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid (PubChem CID 152757039) has the molecular formula C9H13Cl3O3 and a molecular weight of 275.56 g/mol. Its IUPAC name is 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid.

Molecular Properties

Compound Name2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid
PubChem CID152757039
Molecular FormulaC9H13Cl3O3
Molecular Weight275.56 g/mol
Exact Mass273.99
IUPAC Name2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid
SMILESCCCCOC=C(CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C9H13Cl3O3/c1-2-3-4-15-6-7(8(13)14)5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyHGYVBCMXBDFPFR-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(butoxymethylidene)propanedioic acid
CID 149150850
2-(pentoxymethylidene)pent-4-enoic acid
CID 87688784
2-(ethoxymethylidene)heptanoic acid
CID 173058397
3-(butoxymethylidene)pentane
CID 22234811
benzene;butyl formate;formic acid
CID 174830214
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
1-pentoxyprop-1-en-2-ol
CID 173004017
(E)-3-butoxy-2-formylprop-2-enenitrile
CID 15442382
(E)-3-butoxyprop-2-enoyl chloride
CID 18183470
butyl 2,2,2-trichloroethyl carbonate
CID 6420663
2-dibutoxysilylprop-2-enoic acid
CID 175359533

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid?
The IUPAC name of 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid (CID 152757039) is 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid.
What is the SMILES notation for 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid?
The canonical SMILES for 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid is CCCCOC=C(CC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid?
The InChIKey is HGYVBCMXBDFPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O3/c1-2-3-4-15-6-7(8(13)14)5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid?
2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid has a molecular weight of 275.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid is sourced from PubChem (CID 152757039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).