ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

C31H54O7 — CID 54338547

IUPACethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(C=CC1C(OC2CCCCO2)CC(=O)C1CCCCCCC(=O)OCC)OC(C)OCC
InChIInChI=1S/C31H54O7/c1-5-8-11-16-25(37-24(4)34-6-2)20-21-27-26(17-12-9-10-13-18-30(33)35-7-3)28(32)23-29(27)38-31-19-14-15-22-36-31/h20-21,24-27,29,31H,5-19,22-23H2,1-4H3
InChIKeyTXGZLOBIGPDUJD-UHFFFAOYSA-N
MW538.77 g/mol
LogP6.91
Rot. Bonds20

About ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (PubChem CID 54338547) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
PubChem CID54338547
Molecular FormulaC31H54O7
Molecular Weight538.77 g/mol
Exact Mass538.39
IUPAC Nameethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(C=CC1C(OC2CCCCO2)CC(=O)C1CCCCCCC(=O)OCC)OC(C)OCC
InChIInChI=1S/C31H54O7/c1-5-8-11-16-25(37-24(4)34-6-2)20-21-27-26(17-12-9-10-13-18-30(33)35-7-3)28(32)23-29(27)38-31-19-14-15-22-36-31/h20-21,24-27,29,31H,5-19,22-23H2,1-4H3
InChIKeyTXGZLOBIGPDUJD-UHFFFAOYSA-N
XLogP6.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (CID 54338547) is ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is CCCCCC(C=CC1C(OC2CCCCO2)CC(=O)C1CCCCCCC(=O)OCC)OC(C)OCC.
What is the InChIKey of ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The InChIKey is TXGZLOBIGPDUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O7/c1-5-8-11-16-25(37-24(4)34-6-2)20-21-27-26(17-12-9-10-13-18-30(33)35-7-3)28(32)23-29(27)38-31-19-14-15-22-36-31/h20-21,24-27,29,31H,5-19,22-23H2,1-4H3.
What are the key properties of ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate has a molecular weight of 538.77 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54338547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).