(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

C22H27Cl3O2 — CID 91255961

IUPAC(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl3O2/c23-16-12-20(24)19(21(25)13-16)7-4-6-18-15-10-9-14(11-15)17(18)5-2-1-3-8-22(26)27/h2,5,12-15,17-18H,1,3-4,6-11H2,(H,26,27)/b5-2-/t14-,15+,17+,18+/m1/s1
InChIKeyXIKLSAFZJSUFFC-QSQKHHBTSA-N
MW429.82 g/mol
LogP7.44
Rot. Bonds9

About (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 91255961) has the molecular formula C22H27Cl3O2 and a molecular weight of 429.82 g/mol. Its IUPAC name is (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
PubChem CID91255961
Molecular FormulaC22H27Cl3O2
Molecular Weight429.82 g/mol
Exact Mass428.11
IUPAC Name(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl3O2/c23-16-12-20(24)19(21(25)13-16)7-4-6-18-15-10-9-14(11-15)17(18)5-2-1-3-8-22(26)27/h2,5,12-15,17-18H,1,3-4,6-11H2,(H,26,27)/b5-2-/t14-,15+,17+,18+/m1/s1
InChIKeyXIKLSAFZJSUFFC-QSQKHHBTSA-N
XLogP7.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.82
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 91255961) is (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The InChIKey is XIKLSAFZJSUFFC-QSQKHHBTSA-N. The full InChI is InChI=1S/C22H27Cl3O2/c23-16-12-20(24)19(21(25)13-16)7-4-6-18-15-10-9-14(11-15)17(18)5-2-1-3-8-22(26)27/h2,5,12-15,17-18H,1,3-4,6-11H2,(H,26,27)/b5-2-/t14-,15+,17+,18+/m1/s1.
What are the key properties of (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
(Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 429.82 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2R,3S,4S)-3-[3-(2,4,6-trichlorophenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 91255961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).