methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate

C17H26O5 — CID 171117719

IUPACmethyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C17H26O5/c1-21-16(19)9-7-5-3-4-6-8-13-10-11-15(18)14(13)12-17(20)22-2/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyISUPWPSZKSODJO-UONOGXRCSA-N
MW310.39 g/mol
LogP2.82
Rot. Bonds10

About methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate

methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate (PubChem CID 171117719) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate
PubChem CID171117719
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C17H26O5/c1-21-16(19)9-7-5-3-4-6-8-13-10-11-15(18)14(13)12-17(20)22-2/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyISUPWPSZKSODJO-UONOGXRCSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.82
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 methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate (CID 171117719) is methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate is COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate?
The InChIKey is ISUPWPSZKSODJO-UONOGXRCSA-N. The full InChI is InChI=1S/C17H26O5/c1-21-16(19)9-7-5-3-4-6-8-13-10-11-15(18)14(13)12-17(20)22-2/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate?
methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate has a molecular weight of 310.39 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 171117719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).