ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate

C19H28O5 — CID 54371984

IUPACethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCOC(=O)CCCC=CCC1=CC(OC2CCCCO2)CC1=O
InChIInChI=1S/C19H28O5/c1-2-22-18(21)10-6-4-3-5-9-15-13-16(14-17(15)20)24-19-11-7-8-12-23-19/h3,5,13,16,19H,2,4,6-12,14H2,1H3
InChIKeyUTVSFDLGYYXLOM-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.48
Rot. Bonds9

About ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate

ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 54371984) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Nameethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID54371984
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCOC(=O)CCCC=CCC1=CC(OC2CCCCO2)CC1=O
InChIInChI=1S/C19H28O5/c1-2-22-18(21)10-6-4-3-5-9-15-13-16(14-17(15)20)24-19-11-7-8-12-23-19/h3,5,13,16,19H,2,4,6-12,14H2,1H3
InChIKeyUTVSFDLGYYXLOM-UHFFFAOYSA-N
XLogP3.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 70618138
ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 134863248
4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
CID 21057330
ethyl 10-(oxan-2-yloxy)dec-7-enoate
CID 71375954
methyl 7-(5-oxo-3-triethylsilyloxycyclopenten-1-yl)hept-5-enoate
CID 70700519
methyl (Z)-7-[2-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 149434324
[(Z)-6-[(3R)-5-oxo-3-trimethylsilyloxycyclopenten-1-yl]hex-4-enyl] trimethylsilylformate
CID 70573057
benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate
CID 146028549
[(Z)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hex-4-enyl] [tert-butyl(dimethyl)silyl]formate
CID 70589487
hexadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70568383
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
CID 54225808

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (CID 54371984) is ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is CCOC(=O)CCCC=CCC1=CC(OC2CCCCO2)CC1=O.
What is the InChIKey of ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is UTVSFDLGYYXLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-2-22-18(21)10-6-4-3-5-9-15-13-16(14-17(15)20)24-19-11-7-8-12-23-19/h3,5,13,16,19H,2,4,6-12,14H2,1H3.
What are the key properties of ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 336.43 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 54371984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).