2-ethylhexanal;2-methylprop-2-enamide

C12H23NO2 — CID 174294578

IUPAC2-ethylhexanal;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CCCCC(C=O)CC
InChIInChI=1S/C8H16O.C4H7NO/c1-3-5-6-8(4-2)7-9;1-3(2)4(5)6/h7-8H,3-6H2,1-2H3;1H2,2H3,(H2,5,6)
InChIKeyXPIANQDCOLSVIK-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.45
Rot. Bonds6

About 2-ethylhexanal;2-methylprop-2-enamide

2-ethylhexanal;2-methylprop-2-enamide (PubChem CID 174294578) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-ethylhexanal;2-methylprop-2-enamide.

Molecular Properties

Compound Name2-ethylhexanal;2-methylprop-2-enamide
PubChem CID174294578
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-ethylhexanal;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CCCCC(C=O)CC
InChIInChI=1S/C8H16O.C4H7NO/c1-3-5-6-8(4-2)7-9;1-3(2)4(5)6/h7-8H,3-6H2,1-2H3;1H2,2H3,(H2,5,6)
InChIKeyXPIANQDCOLSVIK-UHFFFAOYSA-N
XLogP2.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;methane
CID 139299505
2-ethylhexanal;phosphane
CID 174518467
2-ethylheptadecanal
CID 18629573
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
3-(dimethoxymethyl)heptane;2-methylprop-2-enamide
CID 174301489
(2S)-2-ethylpentanal
CID 71368973
2-(2-oxopropyl)heptanal
CID 10442122
(2R)-2-prop-1-en-2-ylhexanal
CID 170850526
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816
2-aminoundecanoic acid;2-methylprop-2-enamide
CID 157268001
5-chloro-2-ethylpentanal
CID 13118181

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanal;2-methylprop-2-enamide?
The IUPAC name of 2-ethylhexanal;2-methylprop-2-enamide (CID 174294578) is 2-ethylhexanal;2-methylprop-2-enamide.
What is the SMILES notation for 2-ethylhexanal;2-methylprop-2-enamide?
The canonical SMILES for 2-ethylhexanal;2-methylprop-2-enamide is C=C(C)C(N)=O.CCCCC(C=O)CC.
What is the InChIKey of 2-ethylhexanal;2-methylprop-2-enamide?
The InChIKey is XPIANQDCOLSVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C4H7NO/c1-3-5-6-8(4-2)7-9;1-3(2)4(5)6/h7-8H,3-6H2,1-2H3;1H2,2H3,(H2,5,6).
What are the key properties of 2-ethylhexanal;2-methylprop-2-enamide?
2-ethylhexanal;2-methylprop-2-enamide has a molecular weight of 213.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanal;2-methylprop-2-enamide is sourced from PubChem (CID 174294578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).