methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate

C23H38O5 — CID 138978692

IUPACmethyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate
SMILESCCOCCOC(/C=C/C1=C(CCCCCCCC(=O)OC)CCC1=O)CC
InChIInChI=1S/C23H38O5/c1-4-20(28-18-17-27-5-2)14-15-21-19(13-16-22(21)24)11-9-7-6-8-10-12-23(25)26-3/h14-15,20H,4-13,16-18H2,1-3H3/b15-14+
InChIKeyNJPPIUODHRFUJL-CCEZHUSRSA-N
MW394.55 g/mol
LogP4.94
Rot. Bonds16

About methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate

methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate (PubChem CID 138978692) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate
PubChem CID138978692
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Namemethyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate
SMILESCCOCCOC(/C=C/C1=C(CCCCCCCC(=O)OC)CCC1=O)CC
InChIInChI=1S/C23H38O5/c1-4-20(28-18-17-27-5-2)14-15-21-19(13-16-22(21)24)11-9-7-6-8-10-12-23(25)26-3/h14-15,20H,4-13,16-18H2,1-3H3/b15-14+
InChIKeyNJPPIUODHRFUJL-CCEZHUSRSA-N
XLogP4.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.94
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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Related Compounds

Muricadienin
CID 101949818
Epoxymurin-A
CID 5281161
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
Tenuifolide B
CID 44557421
Reticulatamone
CID 85315312
Cohibin A
CID 131751147
10-Oxo-11-octadecen-13-olide
CID 9882599
Epomusenin A
CID 10507050
Epomusenin B
CID 10698082
Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
3-(15,16-Epoxy-11-triacontenyl)-5-methyl-2(5H)-furanone
CID 131751513

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate?
The IUPAC name of methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate (CID 138978692) is methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate.
What is the SMILES notation for methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate?
The canonical SMILES for methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate is CCOCCOC(/C=C/C1=C(CCCCCCCC(=O)OC)CCC1=O)CC.
What is the InChIKey of methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate?
The InChIKey is NJPPIUODHRFUJL-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H38O5/c1-4-20(28-18-17-27-5-2)14-15-21-19(13-16-22(21)24)11-9-7-6-8-10-12-23(25)26-3/h14-15,20H,4-13,16-18H2,1-3H3/b15-14+.
What are the key properties of methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate?
methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate has a molecular weight of 394.55 g/mol, XLogP of 4.94, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[(E)-3-(2-ethoxyethoxy)pent-1-enyl]-3-oxocyclopenten-1-yl]octanoate is sourced from PubChem (CID 138978692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).