(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid

C15H14O8 — CID 154640312

IUPAC(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1cc(/C=C\C(=O)O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C15H14O8/c1-8(16)21-12-6-11(4-5-14(19)20)7-13(22-9(2)17)15(12)23-10(3)18/h4-7H,1-3H3,(H,19,20)/b5-4-
InChIKeyGEQSVAGUQYLPCS-PLNGDYQASA-N
MW322.27 g/mol
LogP1.56
Rot. Bonds5

About (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid

(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid (PubChem CID 154640312) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
PubChem CID154640312
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Name(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1cc(/C=C\C(=O)O)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C15H14O8/c1-8(16)21-12-6-11(4-5-14(19)20)7-13(22-9(2)17)15(12)23-10(3)18/h4-7H,1-3H3,(H,19,20)/b5-4-
InChIKeyGEQSVAGUQYLPCS-PLNGDYQASA-N
XLogP1.56
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
CID 58123080
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate
CID 118056202
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid (CID 154640312) is (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid is CC(=O)Oc1cc(/C=C\C(=O)O)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid?
The InChIKey is GEQSVAGUQYLPCS-PLNGDYQASA-N. The full InChI is InChI=1S/C15H14O8/c1-8(16)21-12-6-11(4-5-14(19)20)7-13(22-9(2)17)15(12)23-10(3)18/h4-7H,1-3H3,(H,19,20)/b5-4-.
What are the key properties of (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid?
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid has a molecular weight of 322.27 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 154640312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).