tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate

C13H22O4 — CID 121432038

IUPACtert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate
SMILESCC(C)C(=O)/C=C\[C@H](C)OC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(2)11(14)8-7-10(3)16-12(15)17-13(4,5)6/h7-10H,1-6H3/b8-7-/t10-/m0/s1
InChIKeyWPTXVAJAIIMPEO-DMEOUFDRSA-N
MW242.31 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate

tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate (PubChem CID 121432038) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate
PubChem CID121432038
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate
SMILESCC(C)C(=O)/C=C\[C@H](C)OC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(2)11(14)8-7-10(3)16-12(15)17-13(4,5)6/h7-10H,1-6H3/b8-7-/t10-/m0/s1
InChIKeyWPTXVAJAIIMPEO-DMEOUFDRSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate?
The IUPAC name of tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate (CID 121432038) is tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate.
What is the SMILES notation for tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate?
The canonical SMILES for tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate is CC(C)C(=O)/C=C\[C@H](C)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate?
The InChIKey is WPTXVAJAIIMPEO-DMEOUFDRSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)11(14)8-7-10(3)16-12(15)17-13(4,5)6/h7-10H,1-6H3/b8-7-/t10-/m0/s1.
What are the key properties of tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate?
tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate has a molecular weight of 242.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate is sourced from PubChem (CID 121432038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).