[(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate

C24H38O4 — CID 167233629

IUPAC[(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate
SMILESC/C=C\C1C(=O)OC(C)CC(C)C1/C=C/C(OC(C)=O)C(/C=C/C)C(C)(C)C
InChIInChI=1S/C24H38O4/c1-9-11-20-19(16(3)15-17(4)27-23(20)26)13-14-22(28-18(5)25)21(12-10-2)24(6,7)8/h9-14,16-17,19-22H,15H2,1-8H3/b11-9-,12-10+,14-13+
InChIKeyVIOSSQWDIWDZFD-WQRMXZOZSA-N
MW390.56 g/mol
LogP5.49
Rot. Bonds6

About [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate

[(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate (PubChem CID 167233629) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate
PubChem CID167233629
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate
SMILESC/C=C\C1C(=O)OC(C)CC(C)C1/C=C/C(OC(C)=O)C(/C=C/C)C(C)(C)C
InChIInChI=1S/C24H38O4/c1-9-11-20-19(16(3)15-17(4)27-23(20)26)13-14-22(28-18(5)25)21(12-10-2)24(6,7)8/h9-14,16-17,19-22H,15H2,1-8H3/b11-9-,12-10+,14-13+
InChIKeyVIOSSQWDIWDZFD-WQRMXZOZSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate?
The IUPAC name of [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate (CID 167233629) is [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate.
What is the SMILES notation for [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate?
The canonical SMILES for [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate is C/C=C\C1C(=O)OC(C)CC(C)C1/C=C/C(OC(C)=O)C(/C=C/C)C(C)(C)C.
What is the InChIKey of [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate?
The InChIKey is VIOSSQWDIWDZFD-WQRMXZOZSA-N. The full InChI is InChI=1S/C24H38O4/c1-9-11-20-19(16(3)15-17(4)27-23(20)26)13-14-22(28-18(5)25)21(12-10-2)24(6,7)8/h9-14,16-17,19-22H,15H2,1-8H3/b11-9-,12-10+,14-13+.
What are the key properties of [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate?
[(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate has a molecular weight of 390.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,5E)-4-tert-butyl-1-[5,7-dimethyl-2-oxo-3-[(Z)-prop-1-enyl]oxepan-4-yl]hepta-1,5-dien-3-yl] acetate is sourced from PubChem (CID 167233629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).