cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate

C21H34O5 — CID 54132263

IUPACcis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
SMILESCCCCCCC=C(OC1CCCCO1)[C@H]1CCC(=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C21H34O5/c1-3-5-6-7-8-11-18(26-19-12-9-10-15-25-19)16-13-14-17(22)20(16)21(23)24-4-2/h11,16,19-20H,3-10,12-15H2,1-2H3/t16-,19?,20-/m1/s1
InChIKeyNVEQAGGGDCSUFL-ZNCRQWOUSA-N
MW366.50 g/mol
LogP4.54
Rot. Bonds10

About cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate

cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate (PubChem CID 54132263) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
PubChem CID54132263
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namecis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
SMILESCCCCCCC=C(OC1CCCCO1)[C@H]1CCC(=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C21H34O5/c1-3-5-6-7-8-11-18(26-19-12-9-10-15-25-19)16-13-14-17(22)20(16)21(23)24-4-2/h11,16,19-20H,3-10,12-15H2,1-2H3/t16-,19?,20-/m1/s1
InChIKeyNVEQAGGGDCSUFL-ZNCRQWOUSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate (CID 54132263) is cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate is CCCCCCC=C(OC1CCCCO1)[C@H]1CCC(=O)[C@@H]1C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is NVEQAGGGDCSUFL-ZNCRQWOUSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-5-6-7-8-11-18(26-19-12-9-10-15-25-19)16-13-14-17(22)20(16)21(23)24-4-2/h11,16,19-20H,3-10,12-15H2,1-2H3/t16-,19?,20-/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 54132263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).