3-(hydroxymethyl)-4-methylpentanal

C7H14O2 — CID 139716772

IUPAC3-(hydroxymethyl)-4-methylpentanal
SMILESCC(C)C(CO)CC=O
InChIInChI=1S/C7H14O2/c1-6(2)7(5-9)3-4-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeyWAZCEOVPHJYRLO-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.84
Rot. Bonds4

About 3-(hydroxymethyl)-4-methylpentanal

3-(hydroxymethyl)-4-methylpentanal (PubChem CID 139716772) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methylpentanal.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methylpentanal
PubChem CID139716772
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name3-(hydroxymethyl)-4-methylpentanal
SMILESCC(C)C(CO)CC=O
InChIInChI=1S/C7H14O2/c1-6(2)7(5-9)3-4-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeyWAZCEOVPHJYRLO-UHFFFAOYSA-N
XLogP0.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.84
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-ethyl-4-methylpentanal
CID 57153829
3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal
CID 163381035
3,4-diethylhexanal
CID 141064811
ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal
CID 177353129
(3S,4R)-3,4,5-trihydroxypentanal;3,4,5-trihydroxypentanal
CID 155345176
2-propan-2-ylpentane-1,4-diol
CID 22619698
(3S,4S)-3,4,5-trihydroxypentanal
CID 6994526
(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform
CID 123242074
5-hydroxy-3,6-dimethylheptanal
CID 91437635
5-(hydroxymethyl)-6-methylheptan-2-one
CID 101348452
acetic acid;2-(bromomethyl)-3-methylbutan-1-ol
CID 71401552
(2R)-4,4-dimethyl-2-propan-2-ylpentan-1-ol
CID 167343792

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methylpentanal?
The IUPAC name of 3-(hydroxymethyl)-4-methylpentanal (CID 139716772) is 3-(hydroxymethyl)-4-methylpentanal.
What is the SMILES notation for 3-(hydroxymethyl)-4-methylpentanal?
The canonical SMILES for 3-(hydroxymethyl)-4-methylpentanal is CC(C)C(CO)CC=O.
What is the InChIKey of 3-(hydroxymethyl)-4-methylpentanal?
The InChIKey is WAZCEOVPHJYRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2)7(5-9)3-4-8/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4-methylpentanal?
3-(hydroxymethyl)-4-methylpentanal has a molecular weight of 130.19 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methylpentanal is sourced from PubChem (CID 139716772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).