2-(2-hydroxyethoxy)-3-oxohexanal

C8H14O4 — CID 175028098

IUPAC2-(2-hydroxyethoxy)-3-oxohexanal
SMILESCCCC(=O)C(C=O)OCCO
InChIInChI=1S/C8H14O4/c1-2-3-7(11)8(6-10)12-5-4-9/h6,8-9H,2-5H2,1H3
InChIKeyJGHZXJGOQNMGLF-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.07
Rot. Bonds7

About 2-(2-hydroxyethoxy)-3-oxohexanal

2-(2-hydroxyethoxy)-3-oxohexanal (PubChem CID 175028098) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-3-oxohexanal.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-3-oxohexanal
PubChem CID175028098
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-(2-hydroxyethoxy)-3-oxohexanal
SMILESCCCC(=O)C(C=O)OCCO
InChIInChI=1S/C8H14O4/c1-2-3-7(11)8(6-10)12-5-4-9/h6,8-9H,2-5H2,1H3
InChIKeyJGHZXJGOQNMGLF-UHFFFAOYSA-N
XLogP-0.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-oxohexanal
CID 56620849
2,3-bis(2-hydroxyethoxy)butanedioic acid
CID 174652716
2-butanoyl-4-oxoheptanal
CID 59686611
3-(2-hydroxyethoxy)butyl formate
CID 88906039
propan-1-ol;propyl formate
CID 19366236
3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one
CID 71395473
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
2-[(2S)-pentan-2-yl]oxyethanol
CID 89167429
diethyl 2-butanoylpropanedioate
CID 13467795
2-[3-(2-hydroxyethoxy)butan-2-yloxy]ethanol
CID 14291300
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
2-(2-hydroxyethoxy)propanoate
CID 19884519

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)-3-oxohexanal?
The IUPAC name of 2-(2-hydroxyethoxy)-3-oxohexanal (CID 175028098) is 2-(2-hydroxyethoxy)-3-oxohexanal.
What is the SMILES notation for 2-(2-hydroxyethoxy)-3-oxohexanal?
The canonical SMILES for 2-(2-hydroxyethoxy)-3-oxohexanal is CCCC(=O)C(C=O)OCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)-3-oxohexanal?
The InChIKey is JGHZXJGOQNMGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-3-7(11)8(6-10)12-5-4-9/h6,8-9H,2-5H2,1H3.
What are the key properties of 2-(2-hydroxyethoxy)-3-oxohexanal?
2-(2-hydroxyethoxy)-3-oxohexanal has a molecular weight of 174.20 g/mol, XLogP of -0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-3-oxohexanal is sourced from PubChem (CID 175028098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).