tert-butyl 3-methyloctanoate

C13H26O2 — CID 118562795

IUPACtert-butyl 3-methyloctanoate
SMILESCCCCCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-7-8-9-11(2)10-12(14)15-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeySWHBGDJIASSOHP-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 3-methyloctanoate

tert-butyl 3-methyloctanoate (PubChem CID 118562795) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is tert-butyl 3-methyloctanoate.

Molecular Properties

Compound Nametert-butyl 3-methyloctanoate
PubChem CID118562795
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nametert-butyl 3-methyloctanoate
SMILESCCCCCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-7-8-9-11(2)10-12(14)15-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeySWHBGDJIASSOHP-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
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 3,5-dimethyldodecanoate
CID 118536069
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
tert-butyl (3S)-3-aminodecanoate
CID 165357180
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
tert-butyl (3R)-3-methylpentanoate
CID 158245009
methyl 3-methylnonadecanoate
CID 71374081
butyl 3-methyldodecanoate
CID 88963101
tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate
CID 57076224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyloctanoate?
The IUPAC name of tert-butyl 3-methyloctanoate (CID 118562795) is tert-butyl 3-methyloctanoate.
What is the SMILES notation for tert-butyl 3-methyloctanoate?
The canonical SMILES for tert-butyl 3-methyloctanoate is CCCCCC(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyloctanoate?
The InChIKey is SWHBGDJIASSOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-7-8-9-11(2)10-12(14)15-13(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-methyloctanoate?
tert-butyl 3-methyloctanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyloctanoate is sourced from PubChem (CID 118562795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).