[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate

C14H19Cl3O2 — CID 7437772

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CC(Cl)=C(Cl)Cl)C2
InChIInChI=1S/C14H19Cl3O2/c1-13(2)8-4-5-14(13,3)10(6-8)19-11(18)7-9(15)12(16)17/h8,10H,4-7H2,1-3H3/t8-,10+,14+/m0/s1
InChIKeyINCZUJUVFSJFCB-LLHLLMPMSA-N
MW325.66 g/mol
LogP5.02
Rot. Bonds3

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate (PubChem CID 7437772) has the molecular formula C14H19Cl3O2 and a molecular weight of 325.66 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
PubChem CID7437772
Molecular FormulaC14H19Cl3O2
Molecular Weight325.66 g/mol
Exact Mass324.05
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CC(Cl)=C(Cl)Cl)C2
InChIInChI=1S/C14H19Cl3O2/c1-13(2)8-4-5-14(13,3)10(6-8)19-11(18)7-9(15)12(16)17/h8,10H,4-7H2,1-3H3/t8-,10+,14+/m0/s1
InChIKeyINCZUJUVFSJFCB-LLHLLMPMSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate with MolForge

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Related Compounds

3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
CID 114458340

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate (CID 7437772) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CC(Cl)=C(Cl)Cl)C2.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate?
The InChIKey is INCZUJUVFSJFCB-LLHLLMPMSA-N. The full InChI is InChI=1S/C14H19Cl3O2/c1-13(2)8-4-5-14(13,3)10(6-8)19-11(18)7-9(15)12(16)17/h8,10H,4-7H2,1-3H3/t8-,10+,14+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate has a molecular weight of 325.66 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate is sourced from PubChem (CID 7437772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).