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

C18H22O3 — CID 134940397

IUPAC[(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate
SMILESC=C=C(OCc1ccccc1)C(OC(C)=O)/C(C)=C/CC
InChIInChI=1S/C18H22O3/c1-5-10-14(3)18(21-15(4)19)17(6-2)20-13-16-11-8-7-9-12-16/h7-12,18H,2,5,13H2,1,3-4H3/b14-10+
InChIKeyWKAAEBLIMWGXOS-GXDHUFHOSA-N
MW286.37 g/mol
LogP4.16
Rot. Bonds7

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

[(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate (PubChem CID 134940397) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate.

Molecular Properties

Compound Name[(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate
PubChem CID134940397
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate
SMILESC=C=C(OCc1ccccc1)C(OC(C)=O)/C(C)=C/CC
InChIInChI=1S/C18H22O3/c1-5-10-14(3)18(21-15(4)19)17(6-2)20-13-16-11-8-7-9-12-16/h7-12,18H,2,5,13H2,1,3-4H3/b14-10+
InChIKeyWKAAEBLIMWGXOS-GXDHUFHOSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate
CID 8785
benzyl 2-(acetyloxymethyl)buta-2,3-dienoate
CID 45379262
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
benzyl acetate;formonitrile
CID 175329925
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate?
The IUPAC name of [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate (CID 134940397) is [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate.
What is the SMILES notation for [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate?
The canonical SMILES for [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate is C=C=C(OCc1ccccc1)C(OC(C)=O)/C(C)=C/CC.
What is the InChIKey of [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate?
The InChIKey is WKAAEBLIMWGXOS-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H22O3/c1-5-10-14(3)18(21-15(4)19)17(6-2)20-13-16-11-8-7-9-12-16/h7-12,18H,2,5,13H2,1,3-4H3/b14-10+.
What are the key properties of [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate?
[(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate has a molecular weight of 286.37 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate is sourced from PubChem (CID 134940397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).