ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate

C23H34O6 — CID 174379059

IUPACethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)C1=CC=CC1C(=O)CCCCCC(=O)OCC
InChIInChI=1S/C23H34O6/c1-3-28-22(26)16-9-5-7-14-20(24)18-12-11-13-19(18)21(25)15-8-6-10-17-23(27)29-4-2/h11-13,18H,3-10,14-17H2,1-2H3
InChIKeyDHXXEPMKSWRPBO-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.26
Rot. Bonds16

About ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate

ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate (PubChem CID 174379059) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate
PubChem CID174379059
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Nameethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)C1=CC=CC1C(=O)CCCCCC(=O)OCC
InChIInChI=1S/C23H34O6/c1-3-28-22(26)16-9-5-7-14-20(24)18-12-11-13-19(18)21(25)15-8-6-10-17-23(27)29-4-2/h11-13,18H,3-10,14-17H2,1-2H3
InChIKeyDHXXEPMKSWRPBO-UHFFFAOYSA-N
XLogP4.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.26
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 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate?
The IUPAC name of ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate (CID 174379059) is ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate?
The canonical SMILES for ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)C1=CC=CC1C(=O)CCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate?
The InChIKey is DHXXEPMKSWRPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-3-28-22(26)16-9-5-7-14-20(24)18-12-11-13-19(18)21(25)15-8-6-10-17-23(27)29-4-2/h11-13,18H,3-10,14-17H2,1-2H3.
What are the key properties of ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate?
ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate has a molecular weight of 406.52 g/mol, XLogP of 4.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate is sourced from PubChem (CID 174379059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).