ethyl 6-methoxy-8-oxononanoate

C12H22O4 — CID 59791318

IUPACethyl 6-methoxy-8-oxononanoate
SMILESCCOC(=O)CCCCC(CC(C)=O)OC
InChIInChI=1S/C12H22O4/c1-4-16-12(14)8-6-5-7-11(15-3)9-10(2)13/h11H,4-9H2,1-3H3
InChIKeyPPSUNXAEWXMKQC-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.10
Rot. Bonds9

About ethyl 6-methoxy-8-oxononanoate

ethyl 6-methoxy-8-oxononanoate (PubChem CID 59791318) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 6-methoxy-8-oxononanoate.

Molecular Properties

Compound Nameethyl 6-methoxy-8-oxononanoate
PubChem CID59791318
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 6-methoxy-8-oxononanoate
SMILESCCOC(=O)CCCCC(CC(C)=O)OC
InChIInChI=1S/C12H22O4/c1-4-16-12(14)8-6-5-7-11(15-3)9-10(2)13/h11H,4-9H2,1-3H3
InChIKeyPPSUNXAEWXMKQC-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxyundecan-2-one
CID 14005013
diethyl hexanedioate
CID 160747628
bis(9-hydroxy-8-methoxynonyl) nonanedioate
CID 175114693
diethyl icosanedioate
CID 5058538
ethyl 17-methyloctadecanoate
CID 122524767
bismuthane;ethyl 6-methylheptanoate
CID 175540267
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
ethyl 8,8-dichlorooctanoate
CID 141168236
6-O-(1,2-dimethoxyethyl) 1-O-ethyl hexanedioate
CID 175289723
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-8-oxononanoate?
The IUPAC name of ethyl 6-methoxy-8-oxononanoate (CID 59791318) is ethyl 6-methoxy-8-oxononanoate.
What is the SMILES notation for ethyl 6-methoxy-8-oxononanoate?
The canonical SMILES for ethyl 6-methoxy-8-oxononanoate is CCOC(=O)CCCCC(CC(C)=O)OC.
What is the InChIKey of ethyl 6-methoxy-8-oxononanoate?
The InChIKey is PPSUNXAEWXMKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-16-12(14)8-6-5-7-11(15-3)9-10(2)13/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 6-methoxy-8-oxononanoate?
ethyl 6-methoxy-8-oxononanoate has a molecular weight of 230.30 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-8-oxononanoate is sourced from PubChem (CID 59791318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).