[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate

C24H22O4 — CID 134977244

IUPAC[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate
SMILESCC(=O)O/C(C#C/C(=C\c1ccc(C)cc1)OC(C)=O)=C/c1ccc(C)cc1
InChIInChI=1S/C24H22O4/c1-17-5-9-21(10-6-17)15-23(27-19(3)25)13-14-24(28-20(4)26)16-22-11-7-18(2)8-12-22/h5-12,15-16H,1-4H3/b23-15+,24-16+
InChIKeyDRNBCXBZKGTGSK-DFEHQXHXSA-N
MW374.44 g/mol
LogP4.82
Rot. Bonds4

About [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate

[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate (PubChem CID 134977244) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate
PubChem CID134977244
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate
SMILESCC(=O)O/C(C#C/C(=C\c1ccc(C)cc1)OC(C)=O)=C/c1ccc(C)cc1
InChIInChI=1S/C24H22O4/c1-17-5-9-21(10-6-17)15-23(27-19(3)25)13-14-24(28-20(4)26)16-22-11-7-18(2)8-12-22/h5-12,15-16H,1-4H3/b23-15+,24-16+
InChIKeyDRNBCXBZKGTGSK-DFEHQXHXSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate?
The IUPAC name of [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate (CID 134977244) is [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate.
What is the SMILES notation for [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate?
The canonical SMILES for [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate is CC(=O)O/C(C#C/C(=C\c1ccc(C)cc1)OC(C)=O)=C/c1ccc(C)cc1.
What is the InChIKey of [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate?
The InChIKey is DRNBCXBZKGTGSK-DFEHQXHXSA-N. The full InChI is InChI=1S/C24H22O4/c1-17-5-9-21(10-6-17)15-23(27-19(3)25)13-14-24(28-20(4)26)16-22-11-7-18(2)8-12-22/h5-12,15-16H,1-4H3/b23-15+,24-16+.
What are the key properties of [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate?
[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate has a molecular weight of 374.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate is sourced from PubChem (CID 134977244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).