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

C19H28O5 — CID 70601890

IUPACethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCOC(=O)CCC/C=C\CC1=C[C@@H](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/b5-3-/t16-,19?/m1/s1
InChIKeyUTVSFDLGYYXLOM-ZRSQWQDLSA-N
MW336.43 g/mol
LogP3.48
Rot. Bonds9

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

ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 70601890) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID70601890
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCOC(=O)CCC/C=C\CC1=C[C@@H](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/b5-3-/t16-,19?/m1/s1
InChIKeyUTVSFDLGYYXLOM-ZRSQWQDLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (CID 70601890) is ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is CCOC(=O)CCC/C=C\CC1=C[C@@H](OC2CCCCO2)CC1=O.
What is the InChIKey of ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is UTVSFDLGYYXLOM-ZRSQWQDLSA-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/b5-3-/t16-,19?/m1/s1.
What are the key properties of ethyl (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
ethyl (Z)-7-[(3S)-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 (Z)-7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 70601890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).