tert-butyl 3-methylhexan-2-yl carbonate

C12H24O3 — CID 130432376

IUPACtert-butyl 3-methylhexan-2-yl carbonate
SMILESCCCC(C)C(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-7-8-9(2)10(3)14-11(13)15-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyVBNPXXNEKXIMOG-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl 3-methylhexan-2-yl carbonate

tert-butyl 3-methylhexan-2-yl carbonate (PubChem CID 130432376) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is tert-butyl 3-methylhexan-2-yl carbonate.

Molecular Properties

Compound Nametert-butyl 3-methylhexan-2-yl carbonate
PubChem CID130432376
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nametert-butyl 3-methylhexan-2-yl carbonate
SMILESCCCC(C)C(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-7-8-9(2)10(3)14-11(13)15-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyVBNPXXNEKXIMOG-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
tert-butyl decan-4-yl carbonate
CID 88667315
tert-butyl pentan-3-yl carbonate
CID 88907075
3-methylhexan-2-yl 2-methylbutanoate
CID 129131551
tert-butyl nonadecan-10-yl carbonate
CID 176728212
3-methylpentan-2-yl pentan-3-yl carbonate
CID 139479446
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
CID 20810601
3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate
CID 155445154
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylhexan-2-yl carbonate?
The IUPAC name of tert-butyl 3-methylhexan-2-yl carbonate (CID 130432376) is tert-butyl 3-methylhexan-2-yl carbonate.
What is the SMILES notation for tert-butyl 3-methylhexan-2-yl carbonate?
The canonical SMILES for tert-butyl 3-methylhexan-2-yl carbonate is CCCC(C)C(C)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methylhexan-2-yl carbonate?
The InChIKey is VBNPXXNEKXIMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-7-8-9(2)10(3)14-11(13)15-12(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of tert-butyl 3-methylhexan-2-yl carbonate?
tert-butyl 3-methylhexan-2-yl carbonate has a molecular weight of 216.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylhexan-2-yl carbonate is sourced from PubChem (CID 130432376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).