ethyl 2-acetyl-8-methylnonanoate

C14H26O3 — CID 18370281

IUPACethyl 2-acetyl-8-methylnonanoate
SMILESCCOC(=O)C(CCCCCC(C)C)C(C)=O
InChIInChI=1S/C14H26O3/c1-5-17-14(16)13(12(4)15)10-8-6-7-9-11(2)3/h11,13H,5-10H2,1-4H3
InChIKeyWKNWBPFNRFOSHW-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-acetyl-8-methylnonanoate

ethyl 2-acetyl-8-methylnonanoate (PubChem CID 18370281) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 2-acetyl-8-methylnonanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-8-methylnonanoate
PubChem CID18370281
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethyl 2-acetyl-8-methylnonanoate
SMILESCCOC(=O)C(CCCCCC(C)C)C(C)=O
InChIInChI=1S/C14H26O3/c1-5-17-14(16)13(12(4)15)10-8-6-7-9-11(2)3/h11,13H,5-10H2,1-4H3
InChIKeyWKNWBPFNRFOSHW-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyltridecanoate
CID 539486
ethyl 2-acetyl-8-bromooctanoate
CID 21429321
ethane;ethyl 2-acetylhexanoate
CID 90770730
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
methyl 2-acetyloctadecanoate
CID 88766742
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
acetyl 2-acetyldodecanoate
CID 18547339
2-methylnonadecane;propan-2-one
CID 141405407
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
ethyl 17-methyloctadecanoate
CID 122524767
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
CID 124639855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8-methylnonanoate?
The IUPAC name of ethyl 2-acetyl-8-methylnonanoate (CID 18370281) is ethyl 2-acetyl-8-methylnonanoate.
What is the SMILES notation for ethyl 2-acetyl-8-methylnonanoate?
The canonical SMILES for ethyl 2-acetyl-8-methylnonanoate is CCOC(=O)C(CCCCCC(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-8-methylnonanoate?
The InChIKey is WKNWBPFNRFOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-17-14(16)13(12(4)15)10-8-6-7-9-11(2)3/h11,13H,5-10H2,1-4H3.
What are the key properties of ethyl 2-acetyl-8-methylnonanoate?
ethyl 2-acetyl-8-methylnonanoate has a molecular weight of 242.36 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8-methylnonanoate is sourced from PubChem (CID 18370281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).