ethyl 2,6-dimethyl-9-oxonon-5-enoate

C13H22O3 — CID 165357841

IUPACethyl 2,6-dimethyl-9-oxonon-5-enoate
SMILESCCOC(=O)C(C)CCC=C(C)CCC=O
InChIInChI=1S/C13H22O3/c1-4-16-13(15)12(3)9-5-7-11(2)8-6-10-14/h7,10,12H,4-6,8-9H2,1-3H3
InChIKeyUFBZLTOTLMHLGA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds8

About ethyl 2,6-dimethyl-9-oxonon-5-enoate

ethyl 2,6-dimethyl-9-oxonon-5-enoate (PubChem CID 165357841) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-9-oxonon-5-enoate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-9-oxonon-5-enoate
PubChem CID165357841
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2,6-dimethyl-9-oxonon-5-enoate
SMILESCCOC(=O)C(C)CCC=C(C)CCC=O
InChIInChI=1S/C13H22O3/c1-4-16-13(15)12(3)9-5-7-11(2)8-6-10-14/h7,10,12H,4-6,8-9H2,1-3H3
InChIKeyUFBZLTOTLMHLGA-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-oxopentanoate
CID 57121376
ethyl (Z)-2-methylhept-5-enoate
CID 88926981
(E)-2,6-dimethylnon-5-enoate
CID 59229388
ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920
4,8-dimethyl-12-oxotrideca-4,8-dienal
CID 71381085
ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
CID 54045506
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate
CID 23584812
(7E)-2,4,8,12-tetramethyltrideca-7,11-dien-3-one
CID 20591839
ethyl 2-methylhexanoate
CID 12714009

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-9-oxonon-5-enoate?
The IUPAC name of ethyl 2,6-dimethyl-9-oxonon-5-enoate (CID 165357841) is ethyl 2,6-dimethyl-9-oxonon-5-enoate.
What is the SMILES notation for ethyl 2,6-dimethyl-9-oxonon-5-enoate?
The canonical SMILES for ethyl 2,6-dimethyl-9-oxonon-5-enoate is CCOC(=O)C(C)CCC=C(C)CCC=O.
What is the InChIKey of ethyl 2,6-dimethyl-9-oxonon-5-enoate?
The InChIKey is UFBZLTOTLMHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-16-13(15)12(3)9-5-7-11(2)8-6-10-14/h7,10,12H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-9-oxonon-5-enoate?
ethyl 2,6-dimethyl-9-oxonon-5-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-9-oxonon-5-enoate is sourced from PubChem (CID 165357841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).