6-chloro-3,5-dihydroxyhexanal

C6H11ClO3 — CID 22278470

IUPAC6-chloro-3,5-dihydroxyhexanal
SMILESO=CCC(O)CC(O)CCl
InChIInChI=1S/C6H11ClO3/c7-4-6(10)3-5(9)1-2-8/h2,5-6,9-10H,1,3-4H2
InChIKeyZRPLUEXPLPUZFP-UHFFFAOYSA-N
MW166.60 g/mol
LogP-0.07
Rot. Bonds5

About 6-chloro-3,5-dihydroxyhexanal

6-chloro-3,5-dihydroxyhexanal (PubChem CID 22278470) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 6-chloro-3,5-dihydroxyhexanal.

Molecular Properties

Compound Name6-chloro-3,5-dihydroxyhexanal
PubChem CID22278470
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name6-chloro-3,5-dihydroxyhexanal
SMILESO=CCC(O)CC(O)CCl
InChIInChI=1S/C6H11ClO3/c7-4-6(10)3-5(9)1-2-8/h2,5-6,9-10H,1,3-4H2
InChIKeyZRPLUEXPLPUZFP-UHFFFAOYSA-N
XLogP-0.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889
3-hydroxypentanal;methanamine
CID 174648159
(2S)-1-chloro-4-methylpentan-2-ol
CID 641049
3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione
CID 45378845
3-hydroxy-6,8-dimethylnonanal
CID 87291024
(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal
CID 118505514
(3S)-3-hydroxyheptanal
CID 15258469
3,8-dihydroxyoctanal
CID 91337771
3-hydroxyheptadecanal
CID 15268158
azane;3,3-dichloropropanal
CID 88605523

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,5-dihydroxyhexanal?
The IUPAC name of 6-chloro-3,5-dihydroxyhexanal (CID 22278470) is 6-chloro-3,5-dihydroxyhexanal.
What is the SMILES notation for 6-chloro-3,5-dihydroxyhexanal?
The canonical SMILES for 6-chloro-3,5-dihydroxyhexanal is O=CCC(O)CC(O)CCl.
What is the InChIKey of 6-chloro-3,5-dihydroxyhexanal?
The InChIKey is ZRPLUEXPLPUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c7-4-6(10)3-5(9)1-2-8/h2,5-6,9-10H,1,3-4H2.
What are the key properties of 6-chloro-3,5-dihydroxyhexanal?
6-chloro-3,5-dihydroxyhexanal has a molecular weight of 166.60 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,5-dihydroxyhexanal is sourced from PubChem (CID 22278470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).