ethyl 3-butanoylnonanoate

C15H28O3 — CID 18322309

IUPACethyl 3-butanoylnonanoate
SMILESCCCCCCC(CC(=O)OCC)C(=O)CCC
InChIInChI=1S/C15H28O3/c1-4-7-8-9-11-13(14(16)10-5-2)12-15(17)18-6-3/h13H,4-12H2,1-3H3
InChIKeyODKOLUKPSBNGPW-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.90
Rot. Bonds11

About ethyl 3-butanoylnonanoate

ethyl 3-butanoylnonanoate (PubChem CID 18322309) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is ethyl 3-butanoylnonanoate.

Molecular Properties

Compound Nameethyl 3-butanoylnonanoate
PubChem CID18322309
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Nameethyl 3-butanoylnonanoate
SMILESCCCCCCC(CC(=O)OCC)C(=O)CCC
InChIInChI=1S/C15H28O3/c1-4-7-8-9-11-13(14(16)10-5-2)12-15(17)18-6-3/h13H,4-12H2,1-3H3
InChIKeyODKOLUKPSBNGPW-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-octylbutanedioate
CID 15054026
diethyl 3-butanoylpentanedioate
CID 176850619
5-ethylundecan-4-one
CID 11687075
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 3-butylnonanoate
CID 131636821
ethyl 2-ethyldocosanoate
CID 175304380
ethyl 6-pentylpentadecanoate
CID 86165388
4-oxo-3-undecylheptadecanoic acid
CID 54465348
ethyl 3-sulfanyldecanoate
CID 54128261
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butanoylnonanoate?
The IUPAC name of ethyl 3-butanoylnonanoate (CID 18322309) is ethyl 3-butanoylnonanoate.
What is the SMILES notation for ethyl 3-butanoylnonanoate?
The canonical SMILES for ethyl 3-butanoylnonanoate is CCCCCCC(CC(=O)OCC)C(=O)CCC.
What is the InChIKey of ethyl 3-butanoylnonanoate?
The InChIKey is ODKOLUKPSBNGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-7-8-9-11-13(14(16)10-5-2)12-15(17)18-6-3/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 3-butanoylnonanoate?
ethyl 3-butanoylnonanoate has a molecular weight of 256.39 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butanoylnonanoate is sourced from PubChem (CID 18322309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).