tert-butyl 2-ethylnonanoate;ethane

C17H36O2 — CID 175268802

IUPACtert-butyl 2-ethylnonanoate;ethane
SMILESCC.CCCCCCCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30O2.C2H6/c1-6-8-9-10-11-12-13(7-2)14(16)17-15(3,4)5;1-2/h13H,6-12H2,1-5H3;1-2H3
InChIKeyZFDYHQOQNOKZBF-UHFFFAOYSA-N
MW272.47 g/mol
LogP5.74
Rot. Bonds8

About tert-butyl 2-ethylnonanoate;ethane

tert-butyl 2-ethylnonanoate;ethane (PubChem CID 175268802) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is tert-butyl 2-ethylnonanoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-ethylnonanoate;ethane
PubChem CID175268802
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Nametert-butyl 2-ethylnonanoate;ethane
SMILESCC.CCCCCCCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30O2.C2H6/c1-6-8-9-10-11-12-13(7-2)14(16)17-15(3,4)5;1-2/h13H,6-12H2,1-5H3;1-2H3
InChIKeyZFDYHQOQNOKZBF-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 55.74
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

tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
ethyl 2-ethyldocosanoate
CID 175304380
tert-butyl 2-aminooctadecanoate
CID 85318598
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
hexadecyl 2-ethyldecanoate
CID 22665192
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
decyl 2-ethyldecanoate
CID 22665194
tert-butyl 2-ethylnon-7-enoate
CID 141062972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylnonanoate;ethane?
The IUPAC name of tert-butyl 2-ethylnonanoate;ethane (CID 175268802) is tert-butyl 2-ethylnonanoate;ethane.
What is the SMILES notation for tert-butyl 2-ethylnonanoate;ethane?
The canonical SMILES for tert-butyl 2-ethylnonanoate;ethane is CC.CCCCCCCC(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethylnonanoate;ethane?
The InChIKey is ZFDYHQOQNOKZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C2H6/c1-6-8-9-10-11-12-13(7-2)14(16)17-15(3,4)5;1-2/h13H,6-12H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 2-ethylnonanoate;ethane?
tert-butyl 2-ethylnonanoate;ethane has a molecular weight of 272.47 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylnonanoate;ethane is sourced from PubChem (CID 175268802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).