[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate

C27H36O3 — CID 135062656

IUPAC[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate
SMILESCC(C)c1cc(C(C)C)c(C(C)O/C=C\COC(=O)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C27H36O3/c1-18(2)23-16-24(19(3)4)26(25(17-23)20(5)6)21(7)29-14-11-15-30-27(28)22-12-9-8-10-13-22/h8-14,16-21H,15H2,1-7H3/b14-11-
InChIKeyOYWNLIHPHYCHOO-KAMYIIQDSA-N
MW408.58 g/mol
LogP7.51
Rot. Bonds9

About [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate

[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate (PubChem CID 135062656) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate
PubChem CID135062656
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate
SMILESCC(C)c1cc(C(C)C)c(C(C)O/C=C\COC(=O)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C27H36O3/c1-18(2)23-16-24(19(3)4)26(25(17-23)20(5)6)21(7)29-14-11-15-30-27(28)22-12-9-8-10-13-22/h8-14,16-21H,15H2,1-7H3/b14-11-
InChIKeyOYWNLIHPHYCHOO-KAMYIIQDSA-N
XLogP7.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061596
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 134882548
[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
CID 25266136
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
(2-hydroxy-2-phenylethyl) 2,4,6-tri(propan-2-yl)benzoate
CID 25271023
[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate
CID 11291532

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate?
The IUPAC name of [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate (CID 135062656) is [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate.
What is the SMILES notation for [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate?
The canonical SMILES for [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate is CC(C)c1cc(C(C)C)c(C(C)O/C=C\COC(=O)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate?
The InChIKey is OYWNLIHPHYCHOO-KAMYIIQDSA-N. The full InChI is InChI=1S/C27H36O3/c1-18(2)23-16-24(19(3)4)26(25(17-23)20(5)6)21(7)29-14-11-15-30-27(28)22-12-9-8-10-13-22/h8-14,16-21H,15H2,1-7H3/b14-11-.
What are the key properties of [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate?
[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate has a molecular weight of 408.58 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate is sourced from PubChem (CID 135062656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).