ethyl 3-butylnonanoate

C15H30O2 — CID 131636821

IUPACethyl 3-butylnonanoate
SMILESCCCCCCC(CCCC)CC(=O)OCC
InChIInChI=1S/C15H30O2/c1-4-7-9-10-12-14(11-8-5-2)13-15(16)17-6-3/h14H,4-13H2,1-3H3
InChIKeySSSUTOVENCMJHW-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.72
Rot. Bonds11

About ethyl 3-butylnonanoate

ethyl 3-butylnonanoate (PubChem CID 131636821) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is ethyl 3-butylnonanoate.

Molecular Properties

Compound Nameethyl 3-butylnonanoate
PubChem CID131636821
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Nameethyl 3-butylnonanoate
SMILESCCCCCCC(CCCC)CC(=O)OCC
InChIInChI=1S/C15H30O2/c1-4-7-9-10-12-14(11-8-5-2)13-15(16)17-6-3/h14H,4-13H2,1-3H3
InChIKeySSSUTOVENCMJHW-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-butyloctadecanoate
CID 175017137
butyl 3-dodecylheptadecanoate
CID 23148765
2-ethylhexyl 3-hexylundecanoate
CID 23148711
ethyl 6-pentylpentadecanoate
CID 86165388
azane;octyl 3-octylundecanoate
CID 175071049
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
diethyl 2-octylbutanedioate
CID 15054026
propan-2-yl 3-hexylundecanoate
CID 58322024
ethyl 3-sulfanyldecanoate
CID 54128261
2-propoxyethyl 3-octyltridecanoate
CID 23148822
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butylnonanoate?
The IUPAC name of ethyl 3-butylnonanoate (CID 131636821) is ethyl 3-butylnonanoate.
What is the SMILES notation for ethyl 3-butylnonanoate?
The canonical SMILES for ethyl 3-butylnonanoate is CCCCCCC(CCCC)CC(=O)OCC.
What is the InChIKey of ethyl 3-butylnonanoate?
The InChIKey is SSSUTOVENCMJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-4-7-9-10-12-14(11-8-5-2)13-15(16)17-6-3/h14H,4-13H2,1-3H3.
What are the key properties of ethyl 3-butylnonanoate?
ethyl 3-butylnonanoate has a molecular weight of 242.40 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butylnonanoate is sourced from PubChem (CID 131636821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).