tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate

C17H30O4 — CID 77170374

IUPACtert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate
SMILESCCC=CCCCC1OC(C)CC1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-6-7-8-9-10-11-14-15(12-13(2)19-14)20-16(18)21-17(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeyGVYRTGINCFFMKI-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate

tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate (PubChem CID 77170374) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate
PubChem CID77170374
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nametert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate
SMILESCCC=CCCCC1OC(C)CC1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-6-7-8-9-10-11-14-15(12-13(2)19-14)20-16(18)21-17(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeyGVYRTGINCFFMKI-UHFFFAOYSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate?
The IUPAC name of tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate (CID 77170374) is tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate.
What is the SMILES notation for tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate?
The canonical SMILES for tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate is CCC=CCCCC1OC(C)CC1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate?
The InChIKey is GVYRTGINCFFMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-7-8-9-10-11-14-15(12-13(2)19-14)20-16(18)21-17(3,4)5/h7-8,13-15H,6,9-12H2,1-5H3.
What are the key properties of tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate?
tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate has a molecular weight of 298.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-hept-4-enyl-5-methyloxolan-3-yl) carbonate is sourced from PubChem (CID 77170374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).