[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate

C21H24O4 — CID 15450715

IUPAC[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate
SMILESCC(=O)OCC=C(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C21H24O4/c1-18(22)25-13-12-21(16-23-14-19-8-4-2-5-9-19)17-24-15-20-10-6-3-7-11-20/h2-12H,13-17H2,1H3
InChIKeySVJSUDHLPLJMSE-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.91
Rot. Bonds10

About [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate

[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate (PubChem CID 15450715) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate.

Molecular Properties

Compound Name[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate
PubChem CID15450715
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate
SMILESCC(=O)OCC=C(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C21H24O4/c1-18(22)25-13-12-21(16-23-14-19-8-4-2-5-9-19)17-24-15-20-10-6-3-7-11-20/h2-12H,13-17H2,1H3
InChIKeySVJSUDHLPLJMSE-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate
CID 8785
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[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate
CID 102434981
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;formonitrile
CID 175329925
benzyl acetate;carbon monoxide;chromium
CID 11196913
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
(E)-7-methyl-8-phenylmethoxyoct-6-en-2-one
CID 135033516
[(Z)-3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate
CID 70378190
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523

Frequently Asked Questions

What is the IUPAC name of [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate?
The IUPAC name of [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate (CID 15450715) is [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate.
What is the SMILES notation for [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate?
The canonical SMILES for [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate is CC(=O)OCC=C(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate?
The InChIKey is SVJSUDHLPLJMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-18(22)25-13-12-21(16-23-14-19-8-4-2-5-9-19)17-24-15-20-10-6-3-7-11-20/h2-12H,13-17H2,1H3.
What are the key properties of [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate?
[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate has a molecular weight of 340.42 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate is sourced from PubChem (CID 15450715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).