[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate

C17H20O6 — CID 67666529

IUPAC[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C=C(C)C)OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C17H20O6/c1-10(2)8-16(22-12(4)19)15-7-6-14(21-11(3)18)9-17(15)23-13(5)20/h6-9,16H,1-5H3
InChIKeyQFCYYYWEXMFNKL-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.11
Rot. Bonds5

About [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate

[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate (PubChem CID 67666529) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate
PubChem CID67666529
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C=C(C)C)OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C17H20O6/c1-10(2)8-16(22-12(4)19)15-7-6-14(21-11(3)18)9-17(15)23-13(5)20/h6-9,16H,1-5H3
InChIKeyQFCYYYWEXMFNKL-UHFFFAOYSA-N
XLogP3.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-diacetyloxyphenyl)butyl acetate
CID 129263113
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate
CID 174448994
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(3,4-dimethoxyphenyl) acetate
CID 593001
[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
CID 101031330
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate
CID 162869573
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate
CID 139828502
(4-formyl-3-methoxyphenyl) acetate
CID 22633336

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate (CID 67666529) is [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate is CC(=O)Oc1ccc(C(C=C(C)C)OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate?
The InChIKey is QFCYYYWEXMFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-10(2)8-16(22-12(4)19)15-7-6-14(21-11(3)18)9-17(15)23-13(5)20/h6-9,16H,1-5H3.
What are the key properties of [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate?
[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate has a molecular weight of 320.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate is sourced from PubChem (CID 67666529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).