[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate

C17H18O3 — CID 102434981

IUPAC[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate
SMILESC=C(C#C/C=C/COC(C)=O)COCc1ccccc1
InChIInChI=1S/C17H18O3/c1-15(9-5-4-8-12-20-16(2)18)13-19-14-17-10-6-3-7-11-17/h3-4,6-8,10-11H,1,12-14H2,2H3/b8-4+
InChIKeyVYPQRZIISDLQIH-XBXARRHUSA-N
MW270.33 g/mol
LogP2.88
Rot. Bonds6

About [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate

[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate (PubChem CID 102434981) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate.

Molecular Properties

Compound Name[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate
PubChem CID102434981
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate
SMILESC=C(C#C/C=C/COC(C)=O)COCc1ccccc1
InChIInChI=1S/C17H18O3/c1-15(9-5-4-8-12-20-16(2)18)13-19-14-17-10-6-3-7-11-17/h3-4,6-8,10-11H,1,12-14H2,2H3/b8-4+
InChIKeyVYPQRZIISDLQIH-XBXARRHUSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate
CID 15450715
benzyl acetate
CID 8785
acetic acid;phenylmethoxymethylbenzene
CID 175214238
ethyl (E)-6-acetyloxyhex-4-en-2-ynoate
CID 134977213
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl 2-(acetyloxymethyl)buta-2,3-dienoate
CID 45379262
benzyl acetate;formonitrile
CID 175329925
2-(phenylmethoxymethyl)prop-2-enyl 3-phenylprop-2-ynoate
CID 42624934
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate?
The IUPAC name of [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate (CID 102434981) is [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate.
What is the SMILES notation for [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate?
The canonical SMILES for [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate is C=C(C#C/C=C/COC(C)=O)COCc1ccccc1.
What is the InChIKey of [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate?
The InChIKey is VYPQRZIISDLQIH-XBXARRHUSA-N. The full InChI is InChI=1S/C17H18O3/c1-15(9-5-4-8-12-20-16(2)18)13-19-14-17-10-6-3-7-11-17/h3-4,6-8,10-11H,1,12-14H2,2H3/b8-4+.
What are the key properties of [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate?
[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate has a molecular weight of 270.33 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate is sourced from PubChem (CID 102434981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).