tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate

C26H42O5 — CID 143181891

IUPACtert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate
SMILESC=C/C=C(\C=C)CC(C)(OCC1CCCC(OC2CCCCO2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H42O5/c1-7-12-20(8-2)18-26(6,24(27)31-25(3,4)5)29-19-21-13-11-14-22(17-21)30-23-15-9-10-16-28-23/h7-8,12,21-23H,1-2,9-11,13-19H2,3-6H3/b20-12+
InChIKeyBMDPIUYZTJOFTB-UDWIEESQSA-N
MW434.62 g/mol
LogP5.89
Rot. Bonds10

About tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate

tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate (PubChem CID 143181891) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate
PubChem CID143181891
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Nametert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate
SMILESC=C/C=C(\C=C)CC(C)(OCC1CCCC(OC2CCCCO2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H42O5/c1-7-12-20(8-2)18-26(6,24(27)31-25(3,4)5)29-19-21-13-11-14-22(17-21)30-23-15-9-10-16-28-23/h7-8,12,21-23H,1-2,9-11,13-19H2,3-6H3/b20-12+
InChIKeyBMDPIUYZTJOFTB-UDWIEESQSA-N
XLogP5.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate?
The IUPAC name of tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate (CID 143181891) is tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate.
What is the SMILES notation for tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate?
The canonical SMILES for tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate is C=C/C=C(\C=C)CC(C)(OCC1CCCC(OC2CCCCO2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate?
The InChIKey is BMDPIUYZTJOFTB-UDWIEESQSA-N. The full InChI is InChI=1S/C26H42O5/c1-7-12-20(8-2)18-26(6,24(27)31-25(3,4)5)29-19-21-13-11-14-22(17-21)30-23-15-9-10-16-28-23/h7-8,12,21-23H,1-2,9-11,13-19H2,3-6H3/b20-12+.
What are the key properties of tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate?
tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate has a molecular weight of 434.62 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate is sourced from PubChem (CID 143181891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).