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

C28H46O4 — CID 5320256

IUPACoctadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+
InChIKeySESLBPIXVOYQJJ-LSDHQDQOSA-N
MW446.67 g/mol
LogP8.22
Rot. Bonds20

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

octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 5320256) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID5320256
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Nameoctadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+
InChIKeySESLBPIXVOYQJJ-LSDHQDQOSA-N
XLogP8.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.22
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

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
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 octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 5320256) is octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is SESLBPIXVOYQJJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+.
What are the key properties of octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 446.67 g/mol, XLogP of 8.22, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5320256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).