[(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate

C17H20O4 — CID 10039743

IUPAC[(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate
SMILESC=C=C(OCOC)C(OC(C)=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C17H20O4/c1-5-16(20-12-19-4)17(21-14(3)18)13(2)11-15-9-7-6-8-10-15/h6-11,17H,1,12H2,2-4H3/b13-11+
InChIKeyYEUBKVSKLRXGSM-ACCUITESSA-N
MW288.34 g/mol
LogP3.31
Rot. Bonds7

About [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate

[(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate (PubChem CID 10039743) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate.

Molecular Properties

Compound Name[(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate
PubChem CID10039743
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate
SMILESC=C=C(OCOC)C(OC(C)=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C17H20O4/c1-5-16(20-12-19-4)17(21-14(3)18)13(2)11-15-9-7-6-8-10-15/h6-11,17H,1,12H2,2-4H3/b13-11+
InChIKeyYEUBKVSKLRXGSM-ACCUITESSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate
CID 134940397
[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
CID 57372595
[(E)-2-prop-2-enoxyprop-1-enyl]benzene
CID 67861596
2-prop-2-enoxyprop-1-enylbenzene
CID 54107703
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
methoxymethyl acetate;1-phenylethanone
CID 91080565
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate
CID 101430340
[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate
CID 102255973
[(E)-1-dimethoxyphosphoryl-2-methyl-3-phenylprop-2-enyl] dimethyl phosphate
CID 102305942
[dimethoxyphosphoryl(phenyl)methyl] acetate
CID 10923196
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836

Frequently Asked Questions

What is the IUPAC name of [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate?
The IUPAC name of [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate (CID 10039743) is [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate.
What is the SMILES notation for [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate?
The canonical SMILES for [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate is C=C=C(OCOC)C(OC(C)=O)/C(C)=C/c1ccccc1.
What is the InChIKey of [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate?
The InChIKey is YEUBKVSKLRXGSM-ACCUITESSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-16(20-12-19-4)17(21-14(3)18)13(2)11-15-9-7-6-8-10-15/h6-11,17H,1,12H2,2-4H3/b13-11+.
What are the key properties of [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate?
[(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate has a molecular weight of 288.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-4-(methoxymethoxy)-2-methyl-1-phenylhexa-1,4,5-trien-3-yl] acetate is sourced from PubChem (CID 10039743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).