[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate

C18H22O7 — CID 91753025

IUPAC[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate
SMILESC=CCc1cc(OC(C)=O)ccc1OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O7/c1-5-6-15-9-16(24-13(3)20)7-8-18(15)23-11-17(25-14(4)21)10-22-12(2)19/h5,7-9,17H,1,6,10-11H2,2-4H3
InChIKeyUGLDVYYRPLVKDT-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.21
Rot. Bonds9

About [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate

[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate (PubChem CID 91753025) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate
PubChem CID91753025
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate
SMILESC=CCc1cc(OC(C)=O)ccc1OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O7/c1-5-6-15-9-16(24-13(3)20)7-8-18(15)23-11-17(25-14(4)21)10-22-12(2)19/h5,7-9,17H,1,6,10-11H2,2-4H3
InChIKeyUGLDVYYRPLVKDT-UHFFFAOYSA-N
XLogP2.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
CID 5124164
[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
CID 67873372
1,4-diethoxy-2-prop-2-enylbenzene
CID 24770734
4-(4-ethoxy-2-prop-2-enylphenoxy)pentan-2-one
CID 64697737
(2R)-2-(4-ethoxy-2-prop-2-enylphenoxy)propanoic acid
CID 30045988
4-ethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 24770219
2-(4-ethoxy-2-prop-2-enylphenoxy)-2-fluoroacetic acid
CID 79356851
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
CID 165355215
(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
CID 143570713
[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
CID 10425337
[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate
CID 166561353

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate (CID 91753025) is [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate is C=CCc1cc(OC(C)=O)ccc1OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate?
The InChIKey is UGLDVYYRPLVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-6-15-9-16(24-13(3)20)7-8-18(15)23-11-17(25-14(4)21)10-22-12(2)19/h5,7-9,17H,1,6,10-11H2,2-4H3.
What are the key properties of [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate?
[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate has a molecular weight of 350.37 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate is sourced from PubChem (CID 91753025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).