ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate

C16H26O6 — CID 57233989

IUPACethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate
SMILESCCOC(=O)COCCCCC1=CC(OCCCO)CC1=O
InChIInChI=1S/C16H26O6/c1-2-21-16(19)12-20-8-4-3-6-13-10-14(11-15(13)18)22-9-5-7-17/h10,14,17H,2-9,11-12H2,1H3
InChIKeyGMZJSGUIKNXWIL-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.40
Rot. Bonds12

About ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate

ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate (PubChem CID 57233989) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate
PubChem CID57233989
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate
SMILESCCOC(=O)COCCCCC1=CC(OCCCO)CC1=O
InChIInChI=1S/C16H26O6/c1-2-21-16(19)12-20-8-4-3-6-13-10-14(11-15(13)18)22-9-5-7-17/h10,14,17H,2-9,11-12H2,1H3
InChIKeyGMZJSGUIKNXWIL-UHFFFAOYSA-N
XLogP1.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(1-ethoxyethoxy)-5-oxocyclopenten-1-yl]heptyl acetate
CID 20535486
ethyl 2-(3-sulfanylpropoxy)acetate
CID 134600079
ethyl 2-(2-sulfanylethoxy)acetate
CID 174809512
ethyl 2-butoxyacetate
CID 14419651
ethane;ethyl 2-(13-aminotridecoxy)acetate
CID 144962312
ethyl 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91696590
6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
CID 54505198
butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 11133051
ethyl 2-hept-6-enoxyacetate
CID 131980625
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
CID 14298877
ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate
CID 104967849
4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one
CID 12786171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate (CID 57233989) is ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate is CCOC(=O)COCCCCC1=CC(OCCCO)CC1=O.
What is the InChIKey of ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate?
The InChIKey is GMZJSGUIKNXWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-2-21-16(19)12-20-8-4-3-6-13-10-14(11-15(13)18)22-9-5-7-17/h10,14,17H,2-9,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate?
ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate has a molecular weight of 314.38 g/mol, XLogP of 1.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(3-hydroxypropoxy)-5-oxocyclopenten-1-yl]butoxy]acetate is sourced from PubChem (CID 57233989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).