2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium

C15H22NO4+ — CID 54470093

IUPAC2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
SMILESCOc1cc(C=CC(=O)OCC[N+](C)(C)C)ccc1O
InChIInChI=1S/C15H21NO4/c1-16(2,3)9-10-20-15(18)8-6-12-5-7-13(17)14(11-12)19-4/h5-8,11H,9-10H2,1-4H3/p+1
InChIKeyXHSNXOZZHHJDDX-UHFFFAOYSA-O
MW280.34 g/mol
LogP1.66
Rot. Bonds6

About 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium

2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium (PubChem CID 54470093) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
PubChem CID54470093
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
SMILESCOc1cc(C=CC(=O)OCC[N+](C)(C)C)ccc1O
InChIInChI=1S/C15H21NO4/c1-16(2,3)9-10-20-15(18)8-6-12-5-7-13(17)14(11-12)19-4/h5-8,11H,9-10H2,1-4H3/p+1
InChIKeyXHSNXOZZHHJDDX-UHFFFAOYSA-O
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5165214
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
6-(dihydroxyamino)oxyhexyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 89047761

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium?
The IUPAC name of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium (CID 54470093) is 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium is COc1cc(C=CC(=O)OCC[N+](C)(C)C)ccc1O.
What is the InChIKey of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium?
The InChIKey is XHSNXOZZHHJDDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO4/c1-16(2,3)9-10-20-15(18)8-6-12-5-7-13(17)14(11-12)19-4/h5-8,11H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium?
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium has a molecular weight of 280.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 54470093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).