tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate

C16H28O4 — CID 134859999

IUPACtert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCCOC1CCCCO1
InChIInChI=1S/C16H28O4/c1-16(2,3)20-14(17)10-6-4-5-8-12-18-15-11-7-9-13-19-15/h6,10,15H,4-5,7-9,11-13H2,1-3H3/b10-6+
InChIKeyQMZHQMWIUUYLGG-UXBLZVDNSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds7

About tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate

tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate (PubChem CID 134859999) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate
PubChem CID134859999
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCCOC1CCCCO1
InChIInChI=1S/C16H28O4/c1-16(2,3)20-14(17)10-6-4-5-8-12-18-15-11-7-9-13-19-15/h6,10,15H,4-5,7-9,11-13H2,1-3H3/b10-6+
InChIKeyQMZHQMWIUUYLGG-UXBLZVDNSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Aspergilsmin F
CID 156581971
Aspergilsmin G
CID 156581972
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
ethyl (Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoate
CID 10825238
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
(3E,5S,8R,11E,13S,16R)-8,16-dimethyl-5,13-bis(oxan-2-yloxy)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 11826942
methyl (E)-6-(oxan-2-yloxy)hex-4-enoate
CID 13860243
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate?
The IUPAC name of tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate (CID 134859999) is tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate.
What is the SMILES notation for tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate?
The canonical SMILES for tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate is CC(C)(C)OC(=O)/C=C/CCCCOC1CCCCO1.
What is the InChIKey of tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate?
The InChIKey is QMZHQMWIUUYLGG-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H28O4/c1-16(2,3)20-14(17)10-6-4-5-8-12-18-15-11-7-9-13-19-15/h6,10,15H,4-5,7-9,11-13H2,1-3H3/b10-6+.
What are the key properties of tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate?
tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate has a molecular weight of 284.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate is sourced from PubChem (CID 134859999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).