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

C24H33ClO2 — CID 91602449

IUPAC(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESCc1cc(Cl)cc(C)c1CCC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C24H33ClO2/c1-16-13-20(25)14-17(2)21(16)8-6-9-23-19-12-11-18(15-19)22(23)7-4-3-5-10-24(26)27/h4,7,13-14,18-19,22-23H,3,5-6,8-12,15H2,1-2H3,(H,26,27)/b7-4-/t18-,19+,22+,23+/m1/s1
InChIKeyGPAJFJFYXUKSHC-BWVRTQDZSA-N
MW388.98 g/mol
LogP6.75
Rot. Bonds9

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

(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 91602449) has the molecular formula C24H33ClO2 and a molecular weight of 388.98 g/mol. Its IUPAC name is (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
PubChem CID91602449
Molecular FormulaC24H33ClO2
Molecular Weight388.98 g/mol
Exact Mass388.22
IUPAC Name(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESCc1cc(Cl)cc(C)c1CCC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C24H33ClO2/c1-16-13-20(25)14-17(2)21(16)8-6-9-23-19-12-11-18(15-19)22(23)7-4-3-5-10-24(26)27/h4,7,13-14,18-19,22-23H,3,5-6,8-12,15H2,1-2H3,(H,26,27)/b7-4-/t18-,19+,22+,23+/m1/s1
InChIKeyGPAJFJFYXUKSHC-BWVRTQDZSA-N
XLogP6.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.98
LogP ≤ 56.75
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'}

Analyze (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid with MolForge

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Related Compounds

(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
(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 59956748
(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 155289788
(Z)-6-[(1R,2R,3S,4S)-3-[[(3,4-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042433
(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042416
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 89075986
7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid
CID 54298128
(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 54446789

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 91602449) is (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)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-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is Cc1cc(Cl)cc(C)c1CCC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The InChIKey is GPAJFJFYXUKSHC-BWVRTQDZSA-N. The full InChI is InChI=1S/C24H33ClO2/c1-16-13-20(25)14-17(2)21(16)8-6-9-23-19-12-11-18(15-19)22(23)7-4-3-5-10-24(26)27/h4,7,13-14,18-19,22-23H,3,5-6,8-12,15H2,1-2H3,(H,26,27)/b7-4-/t18-,19+,22+,23+/m1/s1.
What are the key properties of (Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 388.98 g/mol, XLogP of 6.75, 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-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 91602449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).