5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane

C34H48ClIO3S — CID 162268145

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane
SMILESC#CC1CCCC1.I/C=C/C1CCCC1.O=C(O)c1ccc(CCC[C@@H]2[C@@H](C=CC3CCCC3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H27ClO3S.C7H11I.C7H10/c21-17-12-18(22)16(10-8-13-4-1-2-5-13)15(17)7-3-6-14-9-11-19(25-14)20(23)24;8-6-5-7-3-1-2-4-7;1-2-7-5-3-4-6-7/h8-11,13,15-18,22H,1-7,12H2,(H,23,24);5-7H,1-4H2;1,7H,3-6H2/b;6-5+;/t15-,16-,17-,18-;;/m1../s1
InChIKeyWBHLIHZNIIWMKX-ZLIMDSIZSA-N
MW699.18 g/mol
LogP10.05
Rot. Bonds8

About 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane

5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane (PubChem CID 162268145) has the molecular formula C34H48ClIO3S and a molecular weight of 699.18 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane
PubChem CID162268145
Molecular FormulaC34H48ClIO3S
Molecular Weight699.18 g/mol
Exact Mass698.21
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane
SMILESC#CC1CCCC1.I/C=C/C1CCCC1.O=C(O)c1ccc(CCC[C@@H]2[C@@H](C=CC3CCCC3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H27ClO3S.C7H11I.C7H10/c21-17-12-18(22)16(10-8-13-4-1-2-5-13)15(17)7-3-6-14-9-11-19(25-14)20(23)24;8-6-5-7-3-1-2-4-7;1-2-7-5-3-4-6-7/h8-11,13,15-18,22H,1-7,12H2,(H,23,24);5-7H,1-4H2;1,7H,3-6H2/b;6-5+;/t15-,16-,17-,18-;;/m1../s1
InChIKeyWBHLIHZNIIWMKX-ZLIMDSIZSA-N
XLogP10.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.18
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane with MolForge

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Related Compounds

methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 67379007
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 173487594
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 118036749
5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 143879871
5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 87351764
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 25153292
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184499
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[2-(3-hydroxy-5-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123353886
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68725536
4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid
CID 58184424
5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 75039393
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane (CID 162268145) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane is C#CC1CCCC1.I/C=C/C1CCCC1.O=C(O)c1ccc(CCC[C@@H]2[C@@H](C=CC3CCCC3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane?
The InChIKey is WBHLIHZNIIWMKX-ZLIMDSIZSA-N. The full InChI is InChI=1S/C20H27ClO3S.C7H11I.C7H10/c21-17-12-18(22)16(10-8-13-4-1-2-5-13)15(17)7-3-6-14-9-11-19(25-14)20(23)24;8-6-5-7-3-1-2-4-7;1-2-7-5-3-4-6-7/h8-11,13,15-18,22H,1-7,12H2,(H,23,24);5-7H,1-4H2;1,7H,3-6H2/b;6-5+;/t15-,16-,17-,18-;;/m1../s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane has a molecular weight of 699.18 g/mol, XLogP of 10.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane is sourced from PubChem (CID 162268145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).