3-ethyl-4-methylpentanal

C8H16O — CID 57153829

IUPAC3-ethyl-4-methylpentanal
SMILESCCC(CC=O)C(C)C
InChIInChI=1S/C8H16O/c1-4-8(5-6-9)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyJDDKUYYITYIVMZ-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.26
Rot. Bonds4

About 3-ethyl-4-methylpentanal

3-ethyl-4-methylpentanal (PubChem CID 57153829) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is 3-ethyl-4-methylpentanal.

Molecular Properties

Compound Name3-ethyl-4-methylpentanal
PubChem CID57153829
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name3-ethyl-4-methylpentanal
SMILESCCC(CC=O)C(C)C
InChIInChI=1S/C8H16O/c1-4-8(5-6-9)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyJDDKUYYITYIVMZ-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-4-methylpentanal?
The IUPAC name of 3-ethyl-4-methylpentanal (CID 57153829) is 3-ethyl-4-methylpentanal.
What is the SMILES notation for 3-ethyl-4-methylpentanal?
The canonical SMILES for 3-ethyl-4-methylpentanal is CCC(CC=O)C(C)C.
What is the InChIKey of 3-ethyl-4-methylpentanal?
The InChIKey is JDDKUYYITYIVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-8(5-6-9)7(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-4-methylpentanal?
3-ethyl-4-methylpentanal has a molecular weight of 128.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methylpentanal is sourced from PubChem (CID 57153829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).