3-(hydroxymethyl)-4-methylhexanal

C8H16O2 — CID 550671

IUPAC3-(hydroxymethyl)-4-methylhexanal
SMILESCCC(C)C(CO)CC=O
InChIInChI=1S/C8H16O2/c1-3-7(2)8(6-10)4-5-9/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyFYAFWNBBQXQTHW-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.23
Rot. Bonds5

About 3-(hydroxymethyl)-4-methylhexanal

3-(hydroxymethyl)-4-methylhexanal (PubChem CID 550671) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methylhexanal.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methylhexanal
PubChem CID550671
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-(hydroxymethyl)-4-methylhexanal
SMILESCCC(C)C(CO)CC=O
InChIInChI=1S/C8H16O2/c1-3-7(2)8(6-10)4-5-9/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyFYAFWNBBQXQTHW-UHFFFAOYSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methylhexanal?
The IUPAC name of 3-(hydroxymethyl)-4-methylhexanal (CID 550671) is 3-(hydroxymethyl)-4-methylhexanal.
What is the SMILES notation for 3-(hydroxymethyl)-4-methylhexanal?
The canonical SMILES for 3-(hydroxymethyl)-4-methylhexanal is CCC(C)C(CO)CC=O.
What is the InChIKey of 3-(hydroxymethyl)-4-methylhexanal?
The InChIKey is FYAFWNBBQXQTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-7(2)8(6-10)4-5-9/h5,7-8,10H,3-4,6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4-methylhexanal?
3-(hydroxymethyl)-4-methylhexanal has a molecular weight of 144.21 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methylhexanal is sourced from PubChem (CID 550671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).