3,4-dimethyl-2-methylidenepentanal

C8H14O — CID 3020423

IUPAC3,4-dimethyl-2-methylidenepentanal
SMILESC=C(C=O)C(C)C(C)C
InChIInChI=1S/C8H14O/c1-6(2)8(4)7(3)5-9/h5-6,8H,3H2,1-2,4H3
InChIKeyQUDBAGFQCACQMZ-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.03
Rot. Bonds3

About 3,4-dimethyl-2-methylidenepentanal

3,4-dimethyl-2-methylidenepentanal (PubChem CID 3020423) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3,4-dimethyl-2-methylidenepentanal.

Molecular Properties

Compound Name3,4-dimethyl-2-methylidenepentanal
PubChem CID3020423
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3,4-dimethyl-2-methylidenepentanal
SMILESC=C(C=O)C(C)C(C)C
InChIInChI=1S/C8H14O/c1-6(2)8(4)7(3)5-9/h5-6,8H,3H2,1-2,4H3
InChIKeyQUDBAGFQCACQMZ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-methylidenepentanal?
The IUPAC name of 3,4-dimethyl-2-methylidenepentanal (CID 3020423) is 3,4-dimethyl-2-methylidenepentanal.
What is the SMILES notation for 3,4-dimethyl-2-methylidenepentanal?
The canonical SMILES for 3,4-dimethyl-2-methylidenepentanal is C=C(C=O)C(C)C(C)C.
What is the InChIKey of 3,4-dimethyl-2-methylidenepentanal?
The InChIKey is QUDBAGFQCACQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-6(2)8(4)7(3)5-9/h5-6,8H,3H2,1-2,4H3.
What are the key properties of 3,4-dimethyl-2-methylidenepentanal?
3,4-dimethyl-2-methylidenepentanal 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 3,4-dimethyl-2-methylidenepentanal is sourced from PubChem (CID 3020423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).