2,2-diethyl-3-oxooct-4-enal

C12H20O2 — CID 57094676

IUPAC2,2-diethyl-3-oxooct-4-enal
SMILESCCCC=CC(=O)C(C=O)(CC)CC
InChIInChI=1S/C12H20O2/c1-4-7-8-9-11(14)12(5-2,6-3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyXUWYDOIVNFABJS-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.92
Rot. Bonds7

About 2,2-diethyl-3-oxooct-4-enal

2,2-diethyl-3-oxooct-4-enal (PubChem CID 57094676) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,2-diethyl-3-oxooct-4-enal.

Molecular Properties

Compound Name2,2-diethyl-3-oxooct-4-enal
PubChem CID57094676
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2,2-diethyl-3-oxooct-4-enal
SMILESCCCC=CC(=O)C(C=O)(CC)CC
InChIInChI=1S/C12H20O2/c1-4-7-8-9-11(14)12(5-2,6-3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyXUWYDOIVNFABJS-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,2-dimethyloct-4-en-3-one
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(4E,7E)-undeca-4,7-dien-6-one
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(E)-hex-2-enoic acid
CID 5282707
docosakis(hex-2-enoic acid);phosphane
CID 174896095
(E)-hex-2-enamide;hydrochloride
CID 141291310
(2E,4Z)-octa-2,4-dien-3-ol
CID 144538239
1-ethylsulfanylhept-3-en-2-one
CID 141174038
(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one
CID 51357228
(E)-1-fluorohept-3-en-2-one
CID 71502223
N-chlorohex-2-enamide
CID 140536866
[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate
CID 102405006
2,2-dimethyldec-6-en-5-one
CID 141426644

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-oxooct-4-enal?
The IUPAC name of 2,2-diethyl-3-oxooct-4-enal (CID 57094676) is 2,2-diethyl-3-oxooct-4-enal.
What is the SMILES notation for 2,2-diethyl-3-oxooct-4-enal?
The canonical SMILES for 2,2-diethyl-3-oxooct-4-enal is CCCC=CC(=O)C(C=O)(CC)CC.
What is the InChIKey of 2,2-diethyl-3-oxooct-4-enal?
The InChIKey is XUWYDOIVNFABJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-7-8-9-11(14)12(5-2,6-3)10-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 2,2-diethyl-3-oxooct-4-enal?
2,2-diethyl-3-oxooct-4-enal has a molecular weight of 196.29 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-oxooct-4-enal is sourced from PubChem (CID 57094676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).