ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate

C27H42O6 — CID 174353367

IUPACethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate
SMILESCCOC(=O)CCCCCCCC(=O)C1=CC=CC1C(=O)CCCCCCCC(=O)OCC
InChIInChI=1S/C27H42O6/c1-3-32-26(30)20-13-9-5-7-11-18-24(28)22-16-15-17-23(22)25(29)19-12-8-6-10-14-21-27(31)33-4-2/h15-17,22H,3-14,18-21H2,1-2H3
InChIKeyIELBBHUDZOTRFO-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.82
Rot. Bonds20

About ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate

ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate (PubChem CID 174353367) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate.

Molecular Properties

Compound Nameethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate
PubChem CID174353367
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Nameethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate
SMILESCCOC(=O)CCCCCCCC(=O)C1=CC=CC1C(=O)CCCCCCCC(=O)OCC
InChIInChI=1S/C27H42O6/c1-3-32-26(30)20-13-9-5-7-11-18-24(28)22-16-15-17-23(22)25(29)19-12-8-6-10-14-21-27(31)33-4-2/h15-17,22H,3-14,18-21H2,1-2H3
InChIKeyIELBBHUDZOTRFO-UHFFFAOYSA-N
XLogP5.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate?
The IUPAC name of ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate (CID 174353367) is ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate.
What is the SMILES notation for ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate?
The canonical SMILES for ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate is CCOC(=O)CCCCCCCC(=O)C1=CC=CC1C(=O)CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate?
The InChIKey is IELBBHUDZOTRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O6/c1-3-32-26(30)20-13-9-5-7-11-18-24(28)22-16-15-17-23(22)25(29)19-12-8-6-10-14-21-27(31)33-4-2/h15-17,22H,3-14,18-21H2,1-2H3.
What are the key properties of ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate?
ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate has a molecular weight of 462.63 g/mol, XLogP of 5.82, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate is sourced from PubChem (CID 174353367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).