tert-butyl 3,3,5-trimethylheptanoate

C14H28O2 — CID 90721899

IUPACtert-butyl 3,3,5-trimethylheptanoate
SMILESCCC(C)CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O2/c1-8-11(2)9-14(6,7)10-12(15)16-13(3,4)5/h11H,8-10H2,1-7H3
InChIKeyRJMLBNPGCBWEST-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 3,3,5-trimethylheptanoate

tert-butyl 3,3,5-trimethylheptanoate (PubChem CID 90721899) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is tert-butyl 3,3,5-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 3,3,5-trimethylheptanoate
PubChem CID90721899
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Nametert-butyl 3,3,5-trimethylheptanoate
SMILESCCC(C)CC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O2/c1-8-11(2)9-14(6,7)10-12(15)16-13(3,4)5/h11H,8-10H2,1-7H3
InChIKeyRJMLBNPGCBWEST-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 159806764
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
tert-butyl 5-bromo-3,3-dimethylpentanoate
CID 167718322
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
2,2,4-trimethylhexan-1-ol
CID 14747424
tert-butyl 2-(2-methylbutylsulfanyl)propanoate
CID 103749760
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,5-trimethylheptanoate?
The IUPAC name of tert-butyl 3,3,5-trimethylheptanoate (CID 90721899) is tert-butyl 3,3,5-trimethylheptanoate.
What is the SMILES notation for tert-butyl 3,3,5-trimethylheptanoate?
The canonical SMILES for tert-butyl 3,3,5-trimethylheptanoate is CCC(C)CC(C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,3,5-trimethylheptanoate?
The InChIKey is RJMLBNPGCBWEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-8-11(2)9-14(6,7)10-12(15)16-13(3,4)5/h11H,8-10H2,1-7H3.
What are the key properties of tert-butyl 3,3,5-trimethylheptanoate?
tert-butyl 3,3,5-trimethylheptanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,5-trimethylheptanoate is sourced from PubChem (CID 90721899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).