2,2,4-trimethylpent-4-enal

C8H14O — CID 11007906

IUPAC2,2,4-trimethylpent-4-enal
SMILESC=C(C)CC(C)(C)C=O
InChIInChI=1S/C8H14O/c1-7(2)5-8(3,4)6-9/h6H,1,5H2,2-4H3
InChIKeyXEPXJFGILQDRGH-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds3

About 2,2,4-trimethylpent-4-enal

2,2,4-trimethylpent-4-enal (PubChem CID 11007906) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,2,4-trimethylpent-4-enal.

Molecular Properties

Compound Name2,2,4-trimethylpent-4-enal
PubChem CID11007906
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,2,4-trimethylpent-4-enal
SMILESC=C(C)CC(C)(C)C=O
InChIInChI=1S/C8H14O/c1-7(2)5-8(3,4)6-9/h6H,1,5H2,2-4H3
InChIKeyXEPXJFGILQDRGH-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethylhex-5-enal
CID 11062394
4-Methylpent-4-enal
CID 10197635
5-Heptenal, 2,2,6-trimethyl-
CID 104140
5,5-Dimethyl-4-methylidenehexanal
CID 10986319
Acrolein, 2-neopentyl-
CID 545176
5-Hexenal, 2,2-dimethyl-
CID 10329300
4-Pentenal, 2,4-dimethyl-, (2S)-
CID 11788277
2,5-Dimethylhex-5-enal
CID 13791913
3,5-Dimethylhex-5-enal
CID 13947414
2-Methyl-2-(2-methylprop-2-enyl)pent-3-enal
CID 154319941
4-Methyl-3-prop-1-en-2-ylpent-4-enal
CID 10510921
5-Methyl-4-methylidenehexanal
CID 11789216

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpent-4-enal?
The IUPAC name of 2,2,4-trimethylpent-4-enal (CID 11007906) is 2,2,4-trimethylpent-4-enal.
What is the SMILES notation for 2,2,4-trimethylpent-4-enal?
The canonical SMILES for 2,2,4-trimethylpent-4-enal is C=C(C)CC(C)(C)C=O.
What is the InChIKey of 2,2,4-trimethylpent-4-enal?
The InChIKey is XEPXJFGILQDRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2)5-8(3,4)6-9/h6H,1,5H2,2-4H3.
What are the key properties of 2,2,4-trimethylpent-4-enal?
2,2,4-trimethylpent-4-enal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpent-4-enal is sourced from PubChem (CID 11007906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).