5-methyl-4-methylidenehexanal

C8H14O — CID 11789216

IUPAC5-methyl-4-methylidenehexanal
SMILESC=C(CCC=O)C(C)C
InChIInChI=1S/C8H14O/c1-7(2)8(3)5-4-6-9/h6-7H,3-5H2,1-2H3
InChIKeyIYEKWPXLVDAICX-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds4

About 5-methyl-4-methylidenehexanal

5-methyl-4-methylidenehexanal (PubChem CID 11789216) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 5-methyl-4-methylidenehexanal.

Molecular Properties

Compound Name5-methyl-4-methylidenehexanal
PubChem CID11789216
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name5-methyl-4-methylidenehexanal
SMILESC=C(CCC=O)C(C)C
InChIInChI=1S/C8H14O/c1-7(2)8(3)5-4-6-9/h6-7H,3-5H2,1-2H3
InChIKeyIYEKWPXLVDAICX-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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'}

Analyze 5-methyl-4-methylidenehexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylidenehexanal?
The IUPAC name of 5-methyl-4-methylidenehexanal (CID 11789216) is 5-methyl-4-methylidenehexanal.
What is the SMILES notation for 5-methyl-4-methylidenehexanal?
The canonical SMILES for 5-methyl-4-methylidenehexanal is C=C(CCC=O)C(C)C.
What is the InChIKey of 5-methyl-4-methylidenehexanal?
The InChIKey is IYEKWPXLVDAICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2)8(3)5-4-6-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-methyl-4-methylidenehexanal?
5-methyl-4-methylidenehexanal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylidenehexanal is sourced from PubChem (CID 11789216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).