(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid

C14H14O6 — CID 58123080

IUPAC(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1cc(C)cc(OC(C)=O)c1/C=C/C(=O)O
InChIInChI=1S/C14H14O6/c1-8-6-12(19-9(2)15)11(4-5-14(17)18)13(7-8)20-10(3)16/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyISOBXTIETBKZPW-SNAWJCMRSA-N
MW278.26 g/mol
LogP1.94
Rot. Bonds4

About (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid

(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid (PubChem CID 58123080) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
PubChem CID58123080
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1cc(C)cc(OC(C)=O)c1/C=C/C(=O)O
InChIInChI=1S/C14H14O6/c1-8-6-12(19-9(2)15)11(4-5-14(17)18)13(7-8)20-10(3)16/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyISOBXTIETBKZPW-SNAWJCMRSA-N
XLogP1.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881579
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(3,5-diacetyloxy-4-prop-1-enylphenyl) acetate
CID 173058806
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
(3-chloro-2,5-dimethylphenyl) acetate
CID 175455570
[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 162843208
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid (CID 58123080) is (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid is CC(=O)Oc1cc(C)cc(OC(C)=O)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid?
The InChIKey is ISOBXTIETBKZPW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14O6/c1-8-6-12(19-9(2)15)11(4-5-14(17)18)13(7-8)20-10(3)16/h4-7H,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid?
(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 58123080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).