(2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid

C16H20Cl2F4O4 — CID 159707575

IUPAC(2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1C(=O)OC=C(Cl)C(F)(F)C(F)(F)Cl.CC1CC1(C)C(=O)O
InChIInChI=1S/C10H10Cl2F4O2.C6H10O2/c1-8(2)3-5(8)7(17)18-4-6(11)9(13,14)10(12,15)16;1-4-3-6(4,2)5(7)8/h4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8)
InChIKeyMYKLWRLHWGBHBD-UHFFFAOYSA-N
MW423.23 g/mol
LogP5.24
Rot. Bonds5

About (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid

(2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 159707575) has the molecular formula C16H20Cl2F4O4 and a molecular weight of 423.23 g/mol. Its IUPAC name is (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID159707575
Molecular FormulaC16H20Cl2F4O4
Molecular Weight423.23 g/mol
Exact Mass422.07
IUPAC Name(2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1C(=O)OC=C(Cl)C(F)(F)C(F)(F)Cl.CC1CC1(C)C(=O)O
InChIInChI=1S/C10H10Cl2F4O2.C6H10O2/c1-8(2)3-5(8)7(17)18-4-6(11)9(13,14)10(12,15)16;1-4-3-6(4,2)5(7)8/h4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8)
InChIKeyMYKLWRLHWGBHBD-UHFFFAOYSA-N
XLogP5.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.23
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate
CID 154464072
propanoyl 2,2-dimethylcyclopropane-1-carboxylate
CID 174706264
propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 22239176
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
2-[(Z)-1-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-1,1-dimethylcyclopropane
CID 88740562
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
carbonochloridic acid;2-(1-chloroethenyl)-1,1-dimethylcyclopropane
CID 88740342
2-[(Z)-2,3-dichloro-3,3-difluoroprop-1-enyl]-1,1-dimethylcyclopropane
CID 173412089
trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
CID 178190667
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid (CID 159707575) is (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)CC1C(=O)OC=C(Cl)C(F)(F)C(F)(F)Cl.CC1CC1(C)C(=O)O.
What is the InChIKey of (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is MYKLWRLHWGBHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2F4O2.C6H10O2/c1-8(2)3-5(8)7(17)18-4-6(11)9(13,14)10(12,15)16;1-4-3-6(4,2)5(7)8/h4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8).
What are the key properties of (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid?
(2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 423.23 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl) 2,2-dimethylcyclopropane-1-carboxylate;1,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159707575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).