tert-butyl 2-butyloctanoate

C16H32O2 — CID 141041345

IUPACtert-butyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32O2/c1-6-8-10-11-13-14(12-9-7-2)15(17)18-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyFSXJADLKVOBFQE-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.10
Rot. Bonds9

About tert-butyl 2-butyloctanoate

tert-butyl 2-butyloctanoate (PubChem CID 141041345) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is tert-butyl 2-butyloctanoate.

Molecular Properties

Compound Nametert-butyl 2-butyloctanoate
PubChem CID141041345
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nametert-butyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32O2/c1-6-8-10-11-13-14(12-9-7-2)15(17)18-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyFSXJADLKVOBFQE-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.10
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-propyldecanoate
CID 141018568
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl 2-butylnon-7-enoate
CID 175548594
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butyloctanoate?
The IUPAC name of tert-butyl 2-butyloctanoate (CID 141041345) is tert-butyl 2-butyloctanoate.
What is the SMILES notation for tert-butyl 2-butyloctanoate?
The canonical SMILES for tert-butyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butyloctanoate?
The InChIKey is FSXJADLKVOBFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-6-8-10-11-13-14(12-9-7-2)15(17)18-16(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of tert-butyl 2-butyloctanoate?
tert-butyl 2-butyloctanoate has a molecular weight of 256.43 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butyloctanoate is sourced from PubChem (CID 141041345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).