3,4-diethoxycyclopent-2-en-1-one

C9H14O3 — CID 154192221

IUPAC3,4-diethoxycyclopent-2-en-1-one
SMILESCCOC1=CC(=O)CC1OCC
InChIInChI=1S/C9H14O3/c1-3-11-8-5-7(10)6-9(8)12-4-2/h5,9H,3-4,6H2,1-2H3
InChIKeyLFAIHBJWYQZACD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About 3,4-diethoxycyclopent-2-en-1-one

3,4-diethoxycyclopent-2-en-1-one (PubChem CID 154192221) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3,4-diethoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3,4-diethoxycyclopent-2-en-1-one
PubChem CID154192221
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3,4-diethoxycyclopent-2-en-1-one
SMILESCCOC1=CC(=O)CC1OCC
InChIInChI=1S/C9H14O3/c1-3-11-8-5-7(10)6-9(8)12-4-2/h5,9H,3-4,6H2,1-2H3
InChIKeyLFAIHBJWYQZACD-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Annularin H
CID 11423970
(2R)-3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
CID 102055875
3,4-Dimethoxy-2-cyclopentenone
CID 14356155
3-methoxy-2-(2-oxobutyl)-2H-uran-5-one
CID 101474327
4-Propan-2-yloxycyclopent-2-en-1-one
CID 15143065
9-Methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15491394
4,5-Dimethoxycyclohex-3-ene-1,2-dione
CID 4395782
4-Pentoxycyclopent-2-en-1-one
CID 70426291
[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate
CID 10976150
3-[(Pent-1-en-3-yl)oxy]cyclopent-2-en-1-one
CID 12743798
3-(Allyloxy)-2-cyclopenten-1-one
CID 13926228
3-(2-Methylprop-2-enoxy)cyclopent-2-en-1-one
CID 13926229

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxycyclopent-2-en-1-one?
The IUPAC name of 3,4-diethoxycyclopent-2-en-1-one (CID 154192221) is 3,4-diethoxycyclopent-2-en-1-one.
What is the SMILES notation for 3,4-diethoxycyclopent-2-en-1-one?
The canonical SMILES for 3,4-diethoxycyclopent-2-en-1-one is CCOC1=CC(=O)CC1OCC.
What is the InChIKey of 3,4-diethoxycyclopent-2-en-1-one?
The InChIKey is LFAIHBJWYQZACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-11-8-5-7(10)6-9(8)12-4-2/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 3,4-diethoxycyclopent-2-en-1-one?
3,4-diethoxycyclopent-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxycyclopent-2-en-1-one is sourced from PubChem (CID 154192221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).