hexanal;3-methylbut-2-enal

C11H20O2 — CID 23314294

IUPAChexanal;3-methylbut-2-enal
SMILESCC(C)=CC=O.CCCCCC=O
InChIInChI=1S/C6H12O.C5H8O/c1-2-3-4-5-6-7;1-5(2)3-4-6/h6H,2-5H2,1H3;3-4H,1-2H3
InChIKeyBZJLYUMWCZZJNY-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.92
Rot. Bonds5

About hexanal;3-methylbut-2-enal

hexanal;3-methylbut-2-enal (PubChem CID 23314294) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hexanal;3-methylbut-2-enal.

Molecular Properties

Compound Namehexanal;3-methylbut-2-enal
PubChem CID23314294
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehexanal;3-methylbut-2-enal
SMILESCC(C)=CC=O.CCCCCC=O
InChIInChI=1S/C6H12O.C5H8O/c1-2-3-4-5-6-7;1-5(2)3-4-6/h6H,2-5H2,1H3;3-4H,1-2H3
InChIKeyBZJLYUMWCZZJNY-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexanal;3-methylbut-2-enal with MolForge

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

Launch Full Analysis

Related Compounds

hexanal;titanium
CID 87066655
decanal;decane
CID 157361056
hexanal;trihydrochloride
CID 175325753
acetamide;hexanal
CID 157359480
azane;octadecanal
CID 87079794
tetrakis(rhodium);tridecanal
CID 173078093
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
ethane-1,2-diol;heptanal
CID 87390438
carbonic acid;dodecanal
CID 87947916
chloroethane;hexanal
CID 175209902

Frequently Asked Questions

What is the IUPAC name of hexanal;3-methylbut-2-enal?
The IUPAC name of hexanal;3-methylbut-2-enal (CID 23314294) is hexanal;3-methylbut-2-enal.
What is the SMILES notation for hexanal;3-methylbut-2-enal?
The canonical SMILES for hexanal;3-methylbut-2-enal is CC(C)=CC=O.CCCCCC=O.
What is the InChIKey of hexanal;3-methylbut-2-enal?
The InChIKey is BZJLYUMWCZZJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H8O/c1-2-3-4-5-6-7;1-5(2)3-4-6/h6H,2-5H2,1H3;3-4H,1-2H3.
What are the key properties of hexanal;3-methylbut-2-enal?
hexanal;3-methylbut-2-enal has a molecular weight of 184.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanal;3-methylbut-2-enal is sourced from PubChem (CID 23314294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).