2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal

C9H18O4 — CID 157459345

IUPAC2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal
SMILESCC(C)C(C)OC(CO)C(O)C=O
InChIInChI=1S/C9H18O4/c1-6(2)7(3)13-9(5-11)8(12)4-10/h4,6-9,11-12H,5H2,1-3H3
InChIKeyQMWIILNWGBXKJB-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.03
Rot. Bonds6

About 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal

2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal (PubChem CID 157459345) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal.

Molecular Properties

Compound Name2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal
PubChem CID157459345
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal
SMILESCC(C)C(C)OC(CO)C(O)C=O
InChIInChI=1S/C9H18O4/c1-6(2)7(3)13-9(5-11)8(12)4-10/h4,6-9,11-12H,5H2,1-3H3
InChIKeyQMWIILNWGBXKJB-UHFFFAOYSA-N
XLogP-0.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
ethane-1,2-diol;2-methyl-3-(3-methylbutan-2-yloxy)butane
CID 118467120
(2R,3R)-2-hydroxy-3-methylpentanal
CID 89028923
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
(2R,3S,5S)-3-arsanyloxy-2,5,6-trihydroxyhexanal
CID 173185656
4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal
CID 158754105
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
CID 140967794
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87725092
(2R,3S)-2-hydroxy-3-methylbutanedial
CID 130749047
oxaldehyde;propane-1,2-diol
CID 87878594

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal?
The IUPAC name of 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal (CID 157459345) is 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal.
What is the SMILES notation for 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal?
The canonical SMILES for 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal is CC(C)C(C)OC(CO)C(O)C=O.
What is the InChIKey of 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal?
The InChIKey is QMWIILNWGBXKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-6(2)7(3)13-9(5-11)8(12)4-10/h4,6-9,11-12H,5H2,1-3H3.
What are the key properties of 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal?
2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal has a molecular weight of 190.24 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal is sourced from PubChem (CID 157459345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).