4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one

C11H20O6 — CID 139601413

IUPAC4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one
SMILESC=CC(=O)C(O)COCCOCCOCCO
InChIInChI=1S/C11H20O6/c1-2-10(13)11(14)9-17-8-7-16-6-5-15-4-3-12/h2,11-12,14H,1,3-9H2
InChIKeyPURWAXCBZLIPFQ-UHFFFAOYSA-N
MW248.27 g/mol
LogP-0.86
Rot. Bonds12

About 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one

4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one (PubChem CID 139601413) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one
PubChem CID139601413
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one
SMILESC=CC(=O)C(O)COCCOCCOCCO
InChIInChI=1S/C11H20O6/c1-2-10(13)11(14)9-17-8-7-16-6-5-15-4-3-12/h2,11-12,14H,1,3-9H2
InChIKeyPURWAXCBZLIPFQ-UHFFFAOYSA-N
XLogP-0.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-Hydroxy-3-methoxypropoxy)pent-1-en-3-one
CID 21020032
2-(1-Hydroxy-3-oxopent-4-en-2-yl)oxyethyl methyl carbonate
CID 21831759
4,5-Dihydroxypent-1-en-3-one
CID 54539459
4-Hydroxy-5-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-2-methylpent-1-en-3-one
CID 87487831
Bis(2-hydroxy-3-oxopent-4-enyl) butanedioate
CID 87772270
4-Hydroxy-5-(2-hydroxy-3-oxopent-4-enoxy)pent-1-en-3-one
CID 88194928
4-Hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methylpent-1-en-3-one
CID 88414542
(1-Hydroxy-3-oxopent-4-en-2-yl) prop-2-enoate
CID 88703980
(2-Hydroxy-3-oxopent-4-enyl) prop-2-enoate
CID 88703982
6-[4-(2,3-Dihydroxy-4-oxohex-5-enoxy)butoxy]-4,5-dihydroxyhex-1-en-3-one
CID 88706724
5-Hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one
CID 88711493
(4R)-4,5-dihydroxypent-1-en-3-one
CID 89887518

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one?
The IUPAC name of 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one (CID 139601413) is 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one.
What is the SMILES notation for 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one?
The canonical SMILES for 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one is C=CC(=O)C(O)COCCOCCOCCO.
What is the InChIKey of 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one?
The InChIKey is PURWAXCBZLIPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-2-10(13)11(14)9-17-8-7-16-6-5-15-4-3-12/h2,11-12,14H,1,3-9H2.
What are the key properties of 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one?
4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one has a molecular weight of 248.27 g/mol, XLogP of -0.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one is sourced from PubChem (CID 139601413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).