ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate

C17H26O5 — CID 154088820

IUPACethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)CCCCCCC1=C(C(=O)OCC)CCC1=O
InChIInChI=1S/C17H26O5/c1-3-21-16(19)10-8-6-5-7-9-13-14(11-12-15(13)18)17(20)22-4-2/h3-12H2,1-2H3
InChIKeyNJLRNTADSGFCIE-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.11
Rot. Bonds10

About ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate

ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate (PubChem CID 154088820) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
PubChem CID154088820
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nameethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)CCCCCCC1=C(C(=O)OCC)CCC1=O
InChIInChI=1S/C17H26O5/c1-3-21-16(19)10-8-6-5-7-9-13-14(11-12-15(13)18)17(20)22-4-2/h3-12H2,1-2H3
InChIKeyNJLRNTADSGFCIE-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11127184
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Pestalafuranone C
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Tyromycin A
CID 132358
3-Methyl-4-tetradecyl-2,5-furandione
CID 11722830
Skeletocutin E
CID 10598120
Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate
CID 21775129
Methyl 9-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)nonanoate
CID 21775131
Skeletocutin M
CID 146683548
Skeletocutin N
CID 146683549
(5S)-5-Methyl-4-(12-oxononacosyl)-2(5H)-furanone
CID 163104542
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate (CID 154088820) is ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate is CCOC(=O)CCCCCCC1=C(C(=O)OCC)CCC1=O.
What is the InChIKey of ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
The InChIKey is NJLRNTADSGFCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-21-16(19)10-8-6-5-7-9-13-14(11-12-15(13)18)17(20)22-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate?
ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 154088820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).