methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate

C14H16O6 — CID 72738902

IUPACmethyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C14H16O6/c1-9(15)20-14-11(17-2)7-10(8-12(14)18-3)5-6-13(16)19-4/h5-8H,1-4H3
InChIKeyQKKCBPMZPSIMIM-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.82
Rot. Bonds5

About methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate

methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 72738902) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID72738902
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C14H16O6/c1-9(15)20-14-11(17-2)7-10(8-12(14)18-3)5-6-13(16)19-4/h5-8H,1-4H3
InChIKeyQKKCBPMZPSIMIM-UHFFFAOYSA-N
XLogP1.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287732
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287738
[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
CID 154049010
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate
CID 6709744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 72738902) is methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate is COC(=O)C=Cc1cc(OC)c(OC(C)=O)c(OC)c1.
What is the InChIKey of methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is QKKCBPMZPSIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-9(15)20-14-11(17-2)7-10(8-12(14)18-3)5-6-13(16)19-4/h5-8H,1-4H3.
What are the key properties of methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 280.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 72738902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).