(E)-5-methoxy-4,7-dimethylnon-2-enal

C12H22O2 — CID 87291279

IUPAC(E)-5-methoxy-4,7-dimethylnon-2-enal
SMILESCCC(C)CC(OC)C(C)/C=C/C=O
InChIInChI=1S/C12H22O2/c1-5-10(2)9-12(14-4)11(3)7-6-8-13/h6-8,10-12H,5,9H2,1-4H3/b7-6+
InChIKeyHCCVXUCIUHBPEH-VOTSOKGWSA-N
MW198.31 g/mol
LogP2.83
Rot. Bonds7

About (E)-5-methoxy-4,7-dimethylnon-2-enal

(E)-5-methoxy-4,7-dimethylnon-2-enal (PubChem CID 87291279) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-5-methoxy-4,7-dimethylnon-2-enal.

Molecular Properties

Compound Name(E)-5-methoxy-4,7-dimethylnon-2-enal
PubChem CID87291279
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-5-methoxy-4,7-dimethylnon-2-enal
SMILESCCC(C)CC(OC)C(C)/C=C/C=O
InChIInChI=1S/C12H22O2/c1-5-10(2)9-12(14-4)11(3)7-6-8-13/h6-8,10-12H,5,9H2,1-4H3/b7-6+
InChIKeyHCCVXUCIUHBPEH-VOTSOKGWSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-methoxy-4,7-dimethylnon-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

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-4,7-dimethylnon-2-enal?
The IUPAC name of (E)-5-methoxy-4,7-dimethylnon-2-enal (CID 87291279) is (E)-5-methoxy-4,7-dimethylnon-2-enal.
What is the SMILES notation for (E)-5-methoxy-4,7-dimethylnon-2-enal?
The canonical SMILES for (E)-5-methoxy-4,7-dimethylnon-2-enal is CCC(C)CC(OC)C(C)/C=C/C=O.
What is the InChIKey of (E)-5-methoxy-4,7-dimethylnon-2-enal?
The InChIKey is HCCVXUCIUHBPEH-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-10(2)9-12(14-4)11(3)7-6-8-13/h6-8,10-12H,5,9H2,1-4H3/b7-6+.
What are the key properties of (E)-5-methoxy-4,7-dimethylnon-2-enal?
(E)-5-methoxy-4,7-dimethylnon-2-enal has a molecular weight of 198.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-4,7-dimethylnon-2-enal is sourced from PubChem (CID 87291279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).