2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal

C11H22O4 — CID 87928831

IUPAC2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal
SMILESCCC(C)(C=O)CO.CCC(O)CC=O
InChIInChI=1S/C6H12O2.C5H10O2/c1-3-6(2,4-7)5-8;1-2-5(7)3-4-6/h4,8H,3,5H2,1-2H3;4-5,7H,2-3H2,1H3
InChIKeyZKFGDTHYEKZDBO-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.94
Rot. Bonds6

About 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal

2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal (PubChem CID 87928831) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal
PubChem CID87928831
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal
SMILESCCC(C)(C=O)CO.CCC(O)CC=O
InChIInChI=1S/C6H12O2.C5H10O2/c1-3-6(2,4-7)5-8;1-2-5(7)3-4-6/h4,8H,3,5H2,1-2H3;4-5,7H,2-3H2,1H3
InChIKeyZKFGDTHYEKZDBO-UHFFFAOYSA-N
XLogP0.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal?
The IUPAC name of 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal (CID 87928831) is 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal?
The canonical SMILES for 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal is CCC(C)(C=O)CO.CCC(O)CC=O.
What is the InChIKey of 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal?
The InChIKey is ZKFGDTHYEKZDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H10O2/c1-3-6(2,4-7)5-8;1-2-5(7)3-4-6/h4,8H,3,5H2,1-2H3;4-5,7H,2-3H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal?
2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal has a molecular weight of 218.29 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal is sourced from PubChem (CID 87928831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).