3,4-dimethylpent-3-enal

C7H12O — CID 12723438

IUPAC3,4-dimethylpent-3-enal
SMILESCC(C)=C(C)CC=O
InChIInChI=1S/C7H12O/c1-6(2)7(3)4-5-8/h5H,4H2,1-3H3
InChIKeyKINLWAVYMWQZDY-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds2

About 3,4-dimethylpent-3-enal

3,4-dimethylpent-3-enal (PubChem CID 12723438) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3,4-dimethylpent-3-enal.

Molecular Properties

Compound Name3,4-dimethylpent-3-enal
PubChem CID12723438
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3,4-dimethylpent-3-enal
SMILESCC(C)=C(C)CC=O
InChIInChI=1S/C7H12O/c1-6(2)7(3)4-5-8/h5H,4H2,1-3H3
InChIKeyKINLWAVYMWQZDY-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
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 3,4-dimethylpent-3-enal?
The IUPAC name of 3,4-dimethylpent-3-enal (CID 12723438) is 3,4-dimethylpent-3-enal.
What is the SMILES notation for 3,4-dimethylpent-3-enal?
The canonical SMILES for 3,4-dimethylpent-3-enal is CC(C)=C(C)CC=O.
What is the InChIKey of 3,4-dimethylpent-3-enal?
The InChIKey is KINLWAVYMWQZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6(2)7(3)4-5-8/h5H,4H2,1-3H3.
What are the key properties of 3,4-dimethylpent-3-enal?
3,4-dimethylpent-3-enal has a molecular weight of 112.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpent-3-enal is sourced from PubChem (CID 12723438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).