3-hydroxyhexanal

C6H12O2 — CID 11788287

IUPAC3-hydroxyhexanal
SMILESCCCC(O)CC=O
InChIInChI=1S/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
InChIKeyJVDKSPFKTRMHMA-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.74
Rot. Bonds4

About 3-hydroxyhexanal

3-hydroxyhexanal (PubChem CID 11788287) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-hydroxyhexanal.

Molecular Properties

Compound Name3-hydroxyhexanal
PubChem CID11788287
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3-hydroxyhexanal
SMILESCCCC(O)CC=O
InChIInChI=1S/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
InChIKeyJVDKSPFKTRMHMA-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxybutanal
CID 7897
4-Hydroxyhexanal
CID 131022
3-Hydroxy-butyraldehyde
CID 13061653
2-Hydroxyhexanal
CID 38883
5-Hydroxy caproaldehyde
CID 5283313
4-Hydroxypentanal
CID 181749
4-Hydroxy-2-heptanone
CID 10877152
4-Hydroxy-2-hexanone
CID 13635047
(4R)-4-Hydroxyheptan-2-one
CID 11007930
(2R)-2-hydroxyhexanal
CID 11332445
(4S)-4-hydroxyheptan-2-one
CID 11400786
(2S,3S)-3-hydroxy-2,5-dimethylhexanal
CID 11423661

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhexanal?
The IUPAC name of 3-hydroxyhexanal (CID 11788287) is 3-hydroxyhexanal.
What is the SMILES notation for 3-hydroxyhexanal?
The canonical SMILES for 3-hydroxyhexanal is CCCC(O)CC=O.
What is the InChIKey of 3-hydroxyhexanal?
The InChIKey is JVDKSPFKTRMHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3.
What are the key properties of 3-hydroxyhexanal?
3-hydroxyhexanal has a molecular weight of 116.16 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhexanal is sourced from PubChem (CID 11788287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).