5-methoxy-7,8-dimethylnon-2-enal

C12H22O2 — CID 91218827

IUPAC5-methoxy-7,8-dimethylnon-2-enal
SMILESCOC(CC=CC=O)CC(C)C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)11(3)9-12(14-4)7-5-6-8-13/h5-6,8,10-12H,7,9H2,1-4H3
InChIKeyRWTSSKXHCPRVSN-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.83
Rot. Bonds7

About 5-methoxy-7,8-dimethylnon-2-enal

5-methoxy-7,8-dimethylnon-2-enal (PubChem CID 91218827) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-methoxy-7,8-dimethylnon-2-enal.

Molecular Properties

Compound Name5-methoxy-7,8-dimethylnon-2-enal
PubChem CID91218827
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-methoxy-7,8-dimethylnon-2-enal
SMILESCOC(CC=CC=O)CC(C)C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)11(3)9-12(14-4)7-5-6-8-13/h5-6,8,10-12H,7,9H2,1-4H3
InChIKeyRWTSSKXHCPRVSN-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7,8-dimethylnon-2-enal?
The IUPAC name of 5-methoxy-7,8-dimethylnon-2-enal (CID 91218827) is 5-methoxy-7,8-dimethylnon-2-enal.
What is the SMILES notation for 5-methoxy-7,8-dimethylnon-2-enal?
The canonical SMILES for 5-methoxy-7,8-dimethylnon-2-enal is COC(CC=CC=O)CC(C)C(C)C.
What is the InChIKey of 5-methoxy-7,8-dimethylnon-2-enal?
The InChIKey is RWTSSKXHCPRVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)11(3)9-12(14-4)7-5-6-8-13/h5-6,8,10-12H,7,9H2,1-4H3.
What are the key properties of 5-methoxy-7,8-dimethylnon-2-enal?
5-methoxy-7,8-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 5-methoxy-7,8-dimethylnon-2-enal is sourced from PubChem (CID 91218827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).