2,2,3-trimethylpent-4-enal

C8H14O — CID 522279

IUPAC2,2,3-trimethylpent-4-enal
SMILESC=CC(C)C(C)(C)C=O
InChIInChI=1S/C8H14O/c1-5-7(2)8(3,4)6-9/h5-7H,1H2,2-4H3
InChIKeyCGJMHDFLIGBWTA-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.03
Rot. Bonds3

About 2,2,3-trimethylpent-4-enal

2,2,3-trimethylpent-4-enal (PubChem CID 522279) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,2,3-trimethylpent-4-enal.

Molecular Properties

Compound Name2,2,3-trimethylpent-4-enal
PubChem CID522279
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,2,3-trimethylpent-4-enal
SMILESC=CC(C)C(C)(C)C=O
InChIInChI=1S/C8H14O/c1-5-7(2)8(3,4)6-9/h5-7H,1H2,2-4H3
InChIKeyCGJMHDFLIGBWTA-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylpent-4-enal?
The IUPAC name of 2,2,3-trimethylpent-4-enal (CID 522279) is 2,2,3-trimethylpent-4-enal.
What is the SMILES notation for 2,2,3-trimethylpent-4-enal?
The canonical SMILES for 2,2,3-trimethylpent-4-enal is C=CC(C)C(C)(C)C=O.
What is the InChIKey of 2,2,3-trimethylpent-4-enal?
The InChIKey is CGJMHDFLIGBWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-5-7(2)8(3,4)6-9/h5-7H,1H2,2-4H3.
What are the key properties of 2,2,3-trimethylpent-4-enal?
2,2,3-trimethylpent-4-enal has a molecular weight of 126.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethylpent-4-enal is sourced from PubChem (CID 522279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).