5-methoxy-4,4-dimethylnon-2-enal

C12H22O2 — CID 90878504

IUPAC5-methoxy-4,4-dimethylnon-2-enal
SMILESCCCCC(OC)C(C)(C)C=CC=O
InChIInChI=1S/C12H22O2/c1-5-6-8-11(14-4)12(2,3)9-7-10-13/h7,9-11H,5-6,8H2,1-4H3
InChIKeyDSOCALSUPPZYRP-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds7

About 5-methoxy-4,4-dimethylnon-2-enal

5-methoxy-4,4-dimethylnon-2-enal (PubChem CID 90878504) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-methoxy-4,4-dimethylnon-2-enal.

Molecular Properties

Compound Name5-methoxy-4,4-dimethylnon-2-enal
PubChem CID90878504
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-methoxy-4,4-dimethylnon-2-enal
SMILESCCCCC(OC)C(C)(C)C=CC=O
InChIInChI=1S/C12H22O2/c1-5-6-8-11(14-4)12(2,3)9-7-10-13/h7,9-11H,5-6,8H2,1-4H3
InChIKeyDSOCALSUPPZYRP-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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 5-methoxy-4,4-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

Related Compounds

(2E,4E,6E)-8-methoxydodeca-2,4,6-trienal
CID 15755836
(Z)-4-amino-4-methylundec-2-enal
CID 167028790
(3-methoxy-2-methylnonadecan-2-yl)silane
CID 173128968
9,13-dimethoxy-10,10,12,12-tetramethylhenicosane
CID 152569510
5-methoxydec-2-enal
CID 71373552
3-methoxy-2-methylheptadecan-2-amine;hydrochloride
CID 173397461
4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055
5-methoxyheptadec-2-enal
CID 91518911
5-(1,1-dimethoxyethyl)nonane
CID 139962185
4-methyl-4-pentyl-7-propan-2-yldec-2-enal
CID 90961678
3-methoxy-2,2-dimethyloctan-4-amine
CID 116724229
4-ethenyl-4,5-dimethoxytridecane
CID 158070390

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4,4-dimethylnon-2-enal?
The IUPAC name of 5-methoxy-4,4-dimethylnon-2-enal (CID 90878504) is 5-methoxy-4,4-dimethylnon-2-enal.
What is the SMILES notation for 5-methoxy-4,4-dimethylnon-2-enal?
The canonical SMILES for 5-methoxy-4,4-dimethylnon-2-enal is CCCCC(OC)C(C)(C)C=CC=O.
What is the InChIKey of 5-methoxy-4,4-dimethylnon-2-enal?
The InChIKey is DSOCALSUPPZYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-8-11(14-4)12(2,3)9-7-10-13/h7,9-11H,5-6,8H2,1-4H3.
What are the key properties of 5-methoxy-4,4-dimethylnon-2-enal?
5-methoxy-4,4-dimethylnon-2-enal has a molecular weight of 198.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4,4-dimethylnon-2-enal is sourced from PubChem (CID 90878504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).