2,4,6-trihydroxy-3-methylhexanal

C7H14O4 — CID 118501629

IUPAC2,4,6-trihydroxy-3-methylhexanal
SMILESCC(C(O)C=O)C(O)CCO
InChIInChI=1S/C7H14O4/c1-5(7(11)4-9)6(10)2-3-8/h4-8,10-11H,2-3H2,1H3
InChIKeyRGIKCKPZKOBMFG-UHFFFAOYSA-N
MW162.18 g/mol
LogP-1.07
Rot. Bonds5

About 2,4,6-trihydroxy-3-methylhexanal

2,4,6-trihydroxy-3-methylhexanal (PubChem CID 118501629) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2,4,6-trihydroxy-3-methylhexanal.

Molecular Properties

Compound Name2,4,6-trihydroxy-3-methylhexanal
PubChem CID118501629
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2,4,6-trihydroxy-3-methylhexanal
SMILESCC(C(O)C=O)C(O)CCO
InChIInChI=1S/C7H14O4/c1-5(7(11)4-9)6(10)2-3-8/h4-8,10-11H,2-3H2,1H3
InChIKeyRGIKCKPZKOBMFG-UHFFFAOYSA-N
XLogP-1.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal
CID 87503461
(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87725092
(2R,3R,4R)-2,3,4-trihydroxy-8-methylnonanal
CID 139665627
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-3-methylhexanal?
The IUPAC name of 2,4,6-trihydroxy-3-methylhexanal (CID 118501629) is 2,4,6-trihydroxy-3-methylhexanal.
What is the SMILES notation for 2,4,6-trihydroxy-3-methylhexanal?
The canonical SMILES for 2,4,6-trihydroxy-3-methylhexanal is CC(C(O)C=O)C(O)CCO.
What is the InChIKey of 2,4,6-trihydroxy-3-methylhexanal?
The InChIKey is RGIKCKPZKOBMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-5(7(11)4-9)6(10)2-3-8/h4-8,10-11H,2-3H2,1H3.
What are the key properties of 2,4,6-trihydroxy-3-methylhexanal?
2,4,6-trihydroxy-3-methylhexanal has a molecular weight of 162.18 g/mol, XLogP of -1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-3-methylhexanal is sourced from PubChem (CID 118501629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).