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

C15H24O5 — CID 54377501

IUPACethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate
SMILESCCOC(=O)COCCCCC1=CC(OCC)CC1=O
InChIInChI=1S/C15H24O5/c1-3-19-13-9-12(14(16)10-13)7-5-6-8-18-11-15(17)20-4-2/h9,13H,3-8,10-11H2,1-2H3
InChIKeyUXOJQGNPKRTJKQ-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.04
Rot. Bonds10

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

ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate (PubChem CID 54377501) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate
PubChem CID54377501
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate
SMILESCCOC(=O)COCCCCC1=CC(OCC)CC1=O
InChIInChI=1S/C15H24O5/c1-3-19-13-9-12(14(16)10-13)7-5-6-8-18-11-15(17)20-4-2/h9,13H,3-8,10-11H2,1-2H3
InChIKeyUXOJQGNPKRTJKQ-UHFFFAOYSA-N
XLogP2.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.04
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

Kcg 10
CID 126849
(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate
CID 10889113
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
[(4S,5S,7Z,10R,11R)-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
CID 11560083
Diacetyldihydroterrein
CID 11746725
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376218
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 44376482
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376483
[(9S,10E,11aR)-9-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 13895752
[(4S,10E,11aR)-4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 14137557
(4-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
CID 162968314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate?
The IUPAC name of ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate (CID 54377501) is ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate?
The canonical SMILES for ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate is CCOC(=O)COCCCCC1=CC(OCC)CC1=O.
What is the InChIKey of ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate?
The InChIKey is UXOJQGNPKRTJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-19-13-9-12(14(16)10-13)7-5-6-8-18-11-15(17)20-4-2/h9,13H,3-8,10-11H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate?
ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate has a molecular weight of 284.35 g/mol, XLogP of 2.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate is sourced from PubChem (CID 54377501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).