propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate

C27H39ClO3 — CID 89320515

IUPACpropan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1
InChIInChI=1S/C27H39ClO3/c1-4-5-8-12-26(29)22-16-14-21(15-17-22)23-18-19-25(28)24(23)11-9-6-7-10-13-27(30)31-20(2)3/h6,9,14-17,20,23-25H,4-5,7-8,10-13,18-19H2,1-3H3/b9-6-/t23-,24-,25-/m1/s1
InChIKeyOQQMBKQRLHNPQU-DIGCGKHKSA-N
MW447.06 g/mol
LogP7.62
Rot. Bonds13

About propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate (PubChem CID 89320515) has the molecular formula C27H39ClO3 and a molecular weight of 447.06 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate
PubChem CID89320515
Molecular FormulaC27H39ClO3
Molecular Weight447.06 g/mol
Exact Mass446.26
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1
InChIInChI=1S/C27H39ClO3/c1-4-5-8-12-26(29)22-16-14-21(15-17-22)23-18-19-25(28)24(23)11-9-6-7-10-13-27(30)31-20(2)3/h6,9,14-17,20,23-25H,4-5,7-8,10-13,18-19H2,1-3H3/b9-6-/t23-,24-,25-/m1/s1
InChIKeyOQQMBKQRLHNPQU-DIGCGKHKSA-N
XLogP7.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.06
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417
7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
CID 90879140
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 123217656
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 91589536
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
propan-2-yl (E)-dodec-5-enoate
CID 91750680
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate (CID 89320515) is propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate is CCCCCC(=O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate?
The InChIKey is OQQMBKQRLHNPQU-DIGCGKHKSA-N. The full InChI is InChI=1S/C27H39ClO3/c1-4-5-8-12-26(29)22-16-14-21(15-17-22)23-18-19-25(28)24(23)11-9-6-7-10-13-27(30)31-20(2)3/h6,9,14-17,20,23-25H,4-5,7-8,10-13,18-19H2,1-3H3/b9-6-/t23-,24-,25-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate has a molecular weight of 447.06 g/mol, XLogP of 7.62, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 89320515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).