2-ethylhexanal;methane

C9H20O — CID 139299505

IUPAC2-ethylhexanal;methane
SMILESC.CCCCC(C=O)CC
InChIInChI=1S/C8H16O.CH4/c1-3-5-6-8(4-2)7-9;/h7-8H,3-6H2,1-2H3;1H4
InChIKeyGAICMXQYGSUMGC-UHFFFAOYSA-N
MW144.26 g/mol
LogP3.04
Rot. Bonds5

About 2-ethylhexanal;methane

2-ethylhexanal;methane (PubChem CID 139299505) has the molecular formula C9H20O and a molecular weight of 144.26 g/mol. Its IUPAC name is 2-ethylhexanal;methane.

Molecular Properties

Compound Name2-ethylhexanal;methane
PubChem CID139299505
Molecular FormulaC9H20O
Molecular Weight144.26 g/mol
Exact Mass144.15
IUPAC Name2-ethylhexanal;methane
SMILESC.CCCCC(C=O)CC
InChIInChI=1S/C8H16O.CH4/c1-3-5-6-8(4-2)7-9;/h7-8H,3-6H2,1-2H3;1H4
InChIKeyGAICMXQYGSUMGC-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-(sulfanylmethyl)hexanal
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CID 20570606
1-methyltricosane-1,6,12,19-tetracarbaldehyde
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CID 118354605
3-ethylhept-1-ene
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2-(2-aminoethyl)heptanal
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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanal;methane?
The IUPAC name of 2-ethylhexanal;methane (CID 139299505) is 2-ethylhexanal;methane.
What is the SMILES notation for 2-ethylhexanal;methane?
The canonical SMILES for 2-ethylhexanal;methane is C.CCCCC(C=O)CC.
What is the InChIKey of 2-ethylhexanal;methane?
The InChIKey is GAICMXQYGSUMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.CH4/c1-3-5-6-8(4-2)7-9;/h7-8H,3-6H2,1-2H3;1H4.
What are the key properties of 2-ethylhexanal;methane?
2-ethylhexanal;methane has a molecular weight of 144.26 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanal;methane is sourced from PubChem (CID 139299505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).