cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid

C21H33ClO2S — CID 143803626

IUPACcis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid
SMILESC=CCCCCCC[C@H]1CC[C@@H](Cl)C1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H23Cl.C8H10O2S/c1-2-3-4-5-6-7-8-12-9-10-13(14)11-12;1-2-3-6-4-5-7(11-6)8(9)10/h2,12-13H,1,3-11H2;4-5H,2-3H2,1H3,(H,9,10)/t12-,13+;/m0./s1
InChIKeyQUFRWUGFPPTSIO-JHEYCYPBSA-N
MW385.01 g/mol
LogP7.32
Rot. Bonds10

About cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid

cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid (PubChem CID 143803626) has the molecular formula C21H33ClO2S and a molecular weight of 385.01 g/mol. Its IUPAC name is cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid
PubChem CID143803626
Molecular FormulaC21H33ClO2S
Molecular Weight385.01 g/mol
Exact Mass384.19
IUPAC Namecis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid
SMILESC=CCCCCCC[C@H]1CC[C@@H](Cl)C1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H23Cl.C8H10O2S/c1-2-3-4-5-6-7-8-12-9-10-13(14)11-12;1-2-3-6-4-5-7(11-6)8(9)10/h2,12-13H,1,3-11H2;4-5H,2-3H2,1H3,(H,9,10)/t12-,13+;/m0./s1
InChIKeyQUFRWUGFPPTSIO-JHEYCYPBSA-N
XLogP7.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.01
LogP ≤ 57.32
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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid?
The IUPAC name of cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid (CID 143803626) is cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid is C=CCCCCCC[C@H]1CC[C@@H](Cl)C1.CCCc1ccc(C(=O)O)s1.
What is the InChIKey of cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid?
The InChIKey is QUFRWUGFPPTSIO-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H23Cl.C8H10O2S/c1-2-3-4-5-6-7-8-12-9-10-13(14)11-12;1-2-3-6-4-5-7(11-6)8(9)10/h2,12-13H,1,3-11H2;4-5H,2-3H2,1H3,(H,9,10)/t12-,13+;/m0./s1.
What are the key properties of cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid?
cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid has a molecular weight of 385.01 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid is sourced from PubChem (CID 143803626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).