2,3,4-trimethylpent-3-enal

C8H14O — CID 20692911

IUPAC2,3,4-trimethylpent-3-enal
SMILESCC(C)=C(C)C(C)C=O
InChIInChI=1S/C8H14O/c1-6(2)8(4)7(3)5-9/h5,7H,1-4H3
InChIKeyZMIGRMWOVKLBPP-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds2

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

2,3,4-trimethylpent-3-enal (PubChem CID 20692911) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,3,4-trimethylpent-3-enal.

Molecular Properties

Compound Name2,3,4-trimethylpent-3-enal
PubChem CID20692911
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,3,4-trimethylpent-3-enal
SMILESCC(C)=C(C)C(C)C=O
InChIInChI=1S/C8H14O/c1-6(2)8(4)7(3)5-9/h5,7H,1-4H3
InChIKeyZMIGRMWOVKLBPP-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylpent-3-enal?
The IUPAC name of 2,3,4-trimethylpent-3-enal (CID 20692911) is 2,3,4-trimethylpent-3-enal.
What is the SMILES notation for 2,3,4-trimethylpent-3-enal?
The canonical SMILES for 2,3,4-trimethylpent-3-enal is CC(C)=C(C)C(C)C=O.
What is the InChIKey of 2,3,4-trimethylpent-3-enal?
The InChIKey is ZMIGRMWOVKLBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-6(2)8(4)7(3)5-9/h5,7H,1-4H3.
What are the key properties of 2,3,4-trimethylpent-3-enal?
2,3,4-trimethylpent-3-enal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpent-3-enal is sourced from PubChem (CID 20692911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).