3-hydroxyhex-4-ynal

C6H8O2 — CID 91461198

IUPAC3-hydroxyhex-4-ynal
SMILESCC#CC(O)CC=O
InChIInChI=1S/C6H8O2/c1-2-3-6(8)4-5-7/h5-6,8H,4H2,1H3
InChIKeyDFXJZXITHNBFDG-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.04
Rot. Bonds2

About 3-hydroxyhex-4-ynal

3-hydroxyhex-4-ynal (PubChem CID 91461198) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-hydroxyhex-4-ynal.

Molecular Properties

Compound Name3-hydroxyhex-4-ynal
PubChem CID91461198
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-hydroxyhex-4-ynal
SMILESCC#CC(O)CC=O
InChIInChI=1S/C6H8O2/c1-2-3-6(8)4-5-7/h5-6,8H,4H2,1H3
InChIKeyDFXJZXITHNBFDG-UHFFFAOYSA-N
XLogP-0.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
3-(4-hydroxyphenyl)hex-4-ynal
CID 118155735
(3R,4S)-3,4-dihydroxyhexanal
CID 59992906
(3S,4R)-3,4,5-trihydroxypentanal;3,4,5-trihydroxypentanal
CID 155345176
(3S,4S)-3,4,5-trihydroxypentanal
CID 6994526
5-hydroxy-3,6-dimethylheptanal
CID 91437635
(3S)-3-hydroxyheptanal
CID 15258469
(3S)-3-hydroxy-3-(methylamino)propanal
CID 174657430
methyl 2,5-dihydroxyoct-6-ynoate
CID 88767586
(3S,4R)-3-fluoro-4-hydroxypentanal
CID 89287847
3-hydroxypentanal;methanamine
CID 174648159
(3R,4S,5S)-3,4,5,6-tetrahydroxyhexanal
CID 10352022

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhex-4-ynal?
The IUPAC name of 3-hydroxyhex-4-ynal (CID 91461198) is 3-hydroxyhex-4-ynal.
What is the SMILES notation for 3-hydroxyhex-4-ynal?
The canonical SMILES for 3-hydroxyhex-4-ynal is CC#CC(O)CC=O.
What is the InChIKey of 3-hydroxyhex-4-ynal?
The InChIKey is DFXJZXITHNBFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-3-6(8)4-5-7/h5-6,8H,4H2,1H3.
What are the key properties of 3-hydroxyhex-4-ynal?
3-hydroxyhex-4-ynal has a molecular weight of 112.13 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhex-4-ynal is sourced from PubChem (CID 91461198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).