ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate

C23H39NO3S — CID 18594805

IUPACethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)SC#N
InChIInChI=1S/C23H39NO3S/c1-3-5-8-11-20(28-18-24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-4-2/h19-21H,3-17H2,1-2H3/t19-,20?,21+/m0/s1
InChIKeyBZAPBLKYMDWOEG-SIGULFFNSA-N
MW409.64 g/mol
LogP6.43
Rot. Bonds16

About ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate

ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate (PubChem CID 18594805) has the molecular formula C23H39NO3S and a molecular weight of 409.64 g/mol. Its IUPAC name is ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate
PubChem CID18594805
Molecular FormulaC23H39NO3S
Molecular Weight409.64 g/mol
Exact Mass409.27
IUPAC Nameethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)SC#N
InChIInChI=1S/C23H39NO3S/c1-3-5-8-11-20(28-18-24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-4-2/h19-21H,3-17H2,1-2H3/t19-,20?,21+/m0/s1
InChIKeyBZAPBLKYMDWOEG-SIGULFFNSA-N
XLogP6.43
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate (CID 18594805) is ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate is CCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)SC#N.
What is the InChIKey of ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate?
The InChIKey is BZAPBLKYMDWOEG-SIGULFFNSA-N. The full InChI is InChI=1S/C23H39NO3S/c1-3-5-8-11-20(28-18-24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-4-2/h19-21H,3-17H2,1-2H3/t19-,20?,21+/m0/s1.
What are the key properties of ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate?
ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate has a molecular weight of 409.64 g/mol, XLogP of 6.43, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,5R)-2-oxo-5-(3-thiocyanatooctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 18594805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).