7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid

C24H32Cl2O3 — CID 90879140

IUPAC7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2Cl)cc1
InChIInChI=1S/C24H32Cl2O3/c1-2-3-6-10-22(27)17-12-14-18(15-13-17)24-19(20(25)16-21(24)26)9-7-4-5-8-11-23(28)29/h4,7,12-15,19-21,24H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/t19-,20+,21+,24+/m0/s1
InChIKeyDJCVYJCEHDRVPO-FBHSLPMESA-N
MW439.42 g/mol
LogP6.97
Rot. Bonds12

About 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid

7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid (PubChem CID 90879140) has the molecular formula C24H32Cl2O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
PubChem CID90879140
Molecular FormulaC24H32Cl2O3
Molecular Weight439.42 g/mol
Exact Mass438.17
IUPAC Name7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2Cl)cc1
InChIInChI=1S/C24H32Cl2O3/c1-2-3-6-10-22(27)17-12-14-18(15-13-17)24-19(20(25)16-21(24)26)9-7-4-5-8-11-23(28)29/h4,7,12-15,19-21,24H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/t19-,20+,21+,24+/m0/s1
InChIKeyDJCVYJCEHDRVPO-FBHSLPMESA-N
XLogP6.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68862022
2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 123217656
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794691
propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate
CID 89320515
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794676
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 69351662
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid (CID 90879140) is 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid is CCCCCC(=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2Cl)cc1.
What is the InChIKey of 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid?
The InChIKey is DJCVYJCEHDRVPO-FBHSLPMESA-N. The full InChI is InChI=1S/C24H32Cl2O3/c1-2-3-6-10-22(27)17-12-14-18(15-13-17)24-19(20(25)16-21(24)26)9-7-4-5-8-11-23(28)29/h4,7,12-15,19-21,24H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/t19-,20+,21+,24+/m0/s1.
What are the key properties of 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid has a molecular weight of 439.42 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90879140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).