ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

C20H34O5 — CID 21413584

IUPACethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C20H34O5/c1-5-24-19(22)13-11-9-7-6-8-10-12-16-14-17(15-18(16)21)25-20(2,3)23-4/h14,17H,5-13,15H2,1-4H3
InChIKeySELLZJVNLHSCHI-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.34
Rot. Bonds13

About ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (PubChem CID 21413584) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.

Molecular Properties

Compound Nameethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
PubChem CID21413584
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Nameethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C20H34O5/c1-5-24-19(22)13-11-9-7-6-8-10-12-16-14-17(15-18(16)21)25-20(2,3)23-4/h14,17H,5-13,15H2,1-4H3
InChIKeySELLZJVNLHSCHI-UHFFFAOYSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The IUPAC name of ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (CID 21413584) is ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.
What is the SMILES notation for ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The canonical SMILES for ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is CCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The InChIKey is SELLZJVNLHSCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-5-24-19(22)13-11-9-7-6-8-10-12-16-14-17(15-18(16)21)25-20(2,3)23-4/h14,17H,5-13,15H2,1-4H3.
What are the key properties of ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate has a molecular weight of 354.49 g/mol, XLogP of 4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is sourced from PubChem (CID 21413584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).