7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate

C18H30O5 — CID 20535486

IUPAC7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate
SMILESCCOC(C)OC1C=C(CCCCCCCOC(C)=O)C(=O)C1
InChIInChI=1S/C18H30O5/c1-4-21-15(3)23-17-12-16(18(20)13-17)10-8-6-5-7-9-11-22-14(2)19/h12,15,17H,4-11,13H2,1-3H3
InChIKeyTYXJZZAVIBEGGX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.56
Rot. Bonds12

About 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate

7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate (PubChem CID 20535486) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate.

Molecular Properties

Compound Name7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate
PubChem CID20535486
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate
SMILESCCOC(C)OC1C=C(CCCCCCCOC(C)=O)C(=O)C1
InChIInChI=1S/C18H30O5/c1-4-21-15(3)23-17-12-16(18(20)13-17)10-8-6-5-7-9-11-22-14(2)19/h12,15,17H,4-11,13H2,1-3H3
InChIKeyTYXJZZAVIBEGGX-UHFFFAOYSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[5-[(1R)-1-ethoxyethyl]cyclopenten-1-yl]heptyl acetate
CID 70536315
ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate
CID 57233989
[7-(3-acetyloxy-5-oxocyclopenten-1-yl)-6-bromohept-5-enyl] acetate
CID 170317059
[(Z)-7-[(3R)-3-acetyloxy-5-oxocyclopenten-1-yl]-6-bromohept-5-enyl] acetate
CID 170317056
4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate
CID 101147163
11-acetyloxyundecyl acetate
CID 87784419
2-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-hydroxycyclopent-2-en-1-one
CID 139675795
6-ethoxyhexyl acetate
CID 123617931
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
10-(2,5-dioxopyrrol-1-yl)decyl acetate
CID 175460428
[(1S,6R)-6-(1-ethoxyethoxy)cyclohept-3-en-1-yl] acetate
CID 11806813
hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate
CID 21284037

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate?
The IUPAC name of 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate (CID 20535486) is 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate.
What is the SMILES notation for 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate?
The canonical SMILES for 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate is CCOC(C)OC1C=C(CCCCCCCOC(C)=O)C(=O)C1.
What is the InChIKey of 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate?
The InChIKey is TYXJZZAVIBEGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-21-15(3)23-17-12-16(18(20)13-17)10-8-6-5-7-9-11-22-14(2)19/h12,15,17H,4-11,13H2,1-3H3.
What are the key properties of 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate?
7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate has a molecular weight of 326.43 g/mol, XLogP of 3.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate is sourced from PubChem (CID 20535486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).