icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C30H50O4 — CID 6440080

IUPACicosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22+
InChIKeyUBNJQWYYWIBSGN-ZNTNEXAZSA-N
MW474.73 g/mol
LogP9.00
Rot. Bonds22

About icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 6440080) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameicosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID6440080
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Nameicosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22+
InChIKeyUBNJQWYYWIBSGN-ZNTNEXAZSA-N
XLogP9.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 59.00
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

octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
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
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747

Frequently Asked Questions

What is the IUPAC name of icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 6440080) is icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is UBNJQWYYWIBSGN-ZNTNEXAZSA-N. The full InChI is InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22+.
What are the key properties of icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 474.73 g/mol, XLogP of 9.00, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6440080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).