butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol

C15H28O3 — CID 6441131

IUPACbutan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol
SMILESCC(C)=CCC/C(C)=C/C=O.CCC(C)=O.CO
InChIInChI=1S/C10H16O.C4H8O.CH4O/c1-9(2)5-4-6-10(3)7-8-11;1-3-4(2)5;1-2/h5,7-8H,4,6H2,1-3H3;3H2,1-2H3;2H,1H3/b10-7+;;
InChIKeyFQPADWVIUAIQSH-WRQJSNHTSA-N
MW256.39 g/mol
LogP3.47
Rot. Bonds5

About butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol

butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol (PubChem CID 6441131) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol.

Molecular Properties

Compound Namebutan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol
PubChem CID6441131
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namebutan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol
SMILESCC(C)=CCC/C(C)=C/C=O.CCC(C)=O.CO
InChIInChI=1S/C10H16O.C4H8O.CH4O/c1-9(2)5-4-6-10(3)7-8-11;1-3-4(2)5;1-2/h5,7-8H,4,6H2,1-3H3;3H2,1-2H3;2H,1H3/b10-7+;;
InChIKeyFQPADWVIUAIQSH-WRQJSNHTSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol 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 butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol?
The IUPAC name of butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol (CID 6441131) is butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol.
What is the SMILES notation for butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol?
The canonical SMILES for butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol is CC(C)=CCC/C(C)=C/C=O.CCC(C)=O.CO.
What is the InChIKey of butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol?
The InChIKey is FQPADWVIUAIQSH-WRQJSNHTSA-N. The full InChI is InChI=1S/C10H16O.C4H8O.CH4O/c1-9(2)5-4-6-10(3)7-8-11;1-3-4(2)5;1-2/h5,7-8H,4,6H2,1-3H3;3H2,1-2H3;2H,1H3/b10-7+;;.
What are the key properties of butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol?
butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol has a molecular weight of 256.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol is sourced from PubChem (CID 6441131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).