5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate

C28H39ClO3S — CID 140509797

IUPAC5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOC1CCC(C#CC2CCC(C#CC3CCC(Cl)CC3)S2)CC1
InChIInChI=1S/C28H39ClO3S/c1-2-28(30)32-21-5-3-4-20-31-25-14-8-23(9-15-25)11-17-27-19-18-26(33-27)16-10-22-6-12-24(29)13-7-22/h2,22-27H,1,3-9,12-15,18-21H2
InChIKeyXEGLEVWXXKEJDM-UHFFFAOYSA-N
MW491.14 g/mol
LogP6.53
Rot. Bonds8

About 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate

5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate (PubChem CID 140509797) has the molecular formula C28H39ClO3S and a molecular weight of 491.14 g/mol. Its IUPAC name is 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate.

Molecular Properties

Compound Name5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate
PubChem CID140509797
Molecular FormulaC28H39ClO3S
Molecular Weight491.14 g/mol
Exact Mass490.23
IUPAC Name5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOC1CCC(C#CC2CCC(C#CC3CCC(Cl)CC3)S2)CC1
InChIInChI=1S/C28H39ClO3S/c1-2-28(30)32-21-5-3-4-20-31-25-14-8-23(9-15-25)11-17-27-19-18-26(33-27)16-10-22-6-12-24(29)13-7-22/h2,22-27H,1,3-9,12-15,18-21H2
InChIKeyXEGLEVWXXKEJDM-UHFFFAOYSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.14
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate
CID 140509635
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
6-ethoxyhexyl prop-2-enoate
CID 88877184
11-fluoroundecyl prop-2-enoate
CID 88673047
14-fluorotetradecyl prop-2-enoate
CID 142675259
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
6-(hydroxymethoxy)hexyl prop-2-enoate
CID 130426274
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
19-hydroxynonadecyl prop-2-enoate
CID 20625688

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate?
The IUPAC name of 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate (CID 140509797) is 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate.
What is the SMILES notation for 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate?
The canonical SMILES for 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate is C=CC(=O)OCCCCCOC1CCC(C#CC2CCC(C#CC3CCC(Cl)CC3)S2)CC1.
What is the InChIKey of 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate?
The InChIKey is XEGLEVWXXKEJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClO3S/c1-2-28(30)32-21-5-3-4-20-31-25-14-8-23(9-15-25)11-17-27-19-18-26(33-27)16-10-22-6-12-24(29)13-7-22/h2,22-27H,1,3-9,12-15,18-21H2.
What are the key properties of 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate?
5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate has a molecular weight of 491.14 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[5-[2-(4-chlorocyclohexyl)ethynyl]thiolan-2-yl]ethynyl]cyclohexyl]oxypentyl prop-2-enoate is sourced from PubChem (CID 140509797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).