azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide

C18H31NO4 — CID 161196227

IUPACazanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
SMILESCCCCCC(CC)OC(=O)C=Cc1ccc(OC)cc1.[NH4+].[OH-]
InChIInChI=1S/C18H26O3.H3N.H2O/c1-4-6-7-8-16(5-2)21-18(19)14-11-15-9-12-17(20-3)13-10-15;;/h9-14,16H,4-8H2,1-3H3;1H3;1H2
InChIKeyUUJJRVARGNHCEL-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.81
Rot. Bonds9

About azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide

azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide (PubChem CID 161196227) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide.

Molecular Properties

Compound Nameazanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
PubChem CID161196227
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nameazanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
SMILESCCCCCC(CC)OC(=O)C=Cc1ccc(OC)cc1.[NH4+].[OH-]
InChIInChI=1S/C18H26O3.H3N.H2O/c1-4-6-7-8-16(5-2)21-18(19)14-11-15-9-12-17(20-3)13-10-15;;/h9-14,16H,4-8H2,1-3H3;1H3;1H2
InChIKeyUUJJRVARGNHCEL-UHFFFAOYSA-N
XLogP4.81
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 70446844
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate
CID 6448212
8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate
CID 162519393
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471

Frequently Asked Questions

What is the IUPAC name of azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide?
The IUPAC name of azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide (CID 161196227) is azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide.
What is the SMILES notation for azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide?
The canonical SMILES for azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide is CCCCCC(CC)OC(=O)C=Cc1ccc(OC)cc1.[NH4+].[OH-].
What is the InChIKey of azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide?
The InChIKey is UUJJRVARGNHCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.H3N.H2O/c1-4-6-7-8-16(5-2)21-18(19)14-11-15-9-12-17(20-3)13-10-15;;/h9-14,16H,4-8H2,1-3H3;1H3;1H2.
What are the key properties of azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide?
azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide has a molecular weight of 325.45 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide is sourced from PubChem (CID 161196227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).