ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate

C21H36O5 — CID 57314329

IUPACethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(=O)OCC1CCC(=O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C21H36O5/c1-3-5-8-12-21(24)26-16-17-14-15-19(22)18(17)11-9-6-7-10-13-20(23)25-4-2/h17-18H,3-16H2,1-2H3/t17?,18-/m1/s1
InChIKeyDYJVRGGYNHQSRK-QRWMCTBCSA-N
MW368.51 g/mol
LogP4.61
Rot. Bonds14

About ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate

ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate (PubChem CID 57314329) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate
PubChem CID57314329
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nameethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(=O)OCC1CCC(=O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C21H36O5/c1-3-5-8-12-21(24)26-16-17-14-15-19(22)18(17)11-9-6-7-10-13-20(23)25-4-2/h17-18H,3-16H2,1-2H3/t17?,18-/m1/s1
InChIKeyDYJVRGGYNHQSRK-QRWMCTBCSA-N
XLogP4.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate (CID 57314329) is ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate is CCCCCC(=O)OCC1CCC(=O)[C@@H]1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is DYJVRGGYNHQSRK-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-5-8-12-21(24)26-16-17-14-15-19(22)18(17)11-9-6-7-10-13-20(23)25-4-2/h17-18H,3-16H2,1-2H3/t17?,18-/m1/s1.
What are the key properties of ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate?
ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 368.51 g/mol, XLogP of 4.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R)-2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 57314329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).